Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25401 -0.71833 -0.29316 C 0.4246 -1.42622 0.51532 C -1.49705 -0.68003 -0.25309 C -1.49853 0.67698 -0.25315 C 0.4215 1.42709 0.51549 C 1.25223 0.72095 -0.29314 H 1.82654 -1.21209 -1.07849 H 0.31374 -2.49843 0.42212 H -1.27952 -1.25166 -1.14684 H -1.28227 1.24882 -1.14708 H 0.30795 2.49899 0.4221 H 1.82271 1.21596 -1.07921 H 0.03157 1.03425 1.44869 H -1.95878 1.25172 0.54029 H -1.95577 -1.2559 0.54045 H 0.03327 -1.03426 1.44832 Add virtual bond connecting atoms C2 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H14 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3574 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.085 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.357 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.083 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3156 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.083 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3163 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0825 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3574 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.085 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.1986 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3804 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9156 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9752 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.5573 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.8767 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 122.9652 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.5058 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.273 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8859 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 86.2022 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 86.1966 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.8709 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 122.1113 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.8432 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.1607 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 113.133 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 70.126 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8764 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 121.8596 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 98.8291 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 122.0999 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 86.2199 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 86.2126 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.148 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 114.1783 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 98.5463 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 102.4771 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 121.8829 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 122.9526 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.2805 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.3975 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 116.9638 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.903 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 86.225 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.3424 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.918 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -25.7693 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.5803 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.9953 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 164.3079 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.019 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.2369 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 170.3217 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0658 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0818 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.5142 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.934 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -177.5599 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.9639 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 59.5879 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0077 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 98.1641 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -26.2326 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -98.2796 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) -98.1686 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) 0.0032 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,13) -124.3935 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 163.5595 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 98.2558 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -163.5724 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 72.0309 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) -0.0161 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 26.2272 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 124.399 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) 0.0023 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -72.0447 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 52.0927 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,11) 177.5635 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -70.4967 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,11) 54.9741 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 174.9372 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,11) -59.592 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -60.3708 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 109.5036 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -170.9052 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -1.0309 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 25.776 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) -164.3496 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,14) -118.1603 calculate D2E/DX2 analytically ! ! D46 D(11,5,13,14) 77.2271 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,4) 23.0316 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254011 -0.718331 -0.293162 2 6 0 0.424602 -1.426220 0.515320 3 6 0 -1.497051 -0.680027 -0.253086 4 6 0 -1.498532 0.676975 -0.253150 5 6 0 0.421499 1.427090 0.515488 6 6 0 1.252230 0.720946 -0.293137 7 1 0 1.826542 -1.212085 -1.078489 8 1 0 0.313741 -2.498428 0.422120 9 1 0 -1.279516 -1.251661 -1.146837 10 1 0 -1.282267 1.248820 -1.147080 11 1 0 0.307954 2.498986 0.422096 12 1 0 1.822710 1.215963 -1.079206 13 1 0 0.031566 1.034246 1.448694 14 1 0 -1.958781 1.251724 0.540289 15 1 0 -1.955772 -1.255898 0.540451 16 1 0 0.033270 -1.034261 1.448315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357450 0.000000 3 C 2.751621 2.200000 0.000000 4 C 3.086255 2.951681 1.357003 0.000000 5 C 2.439226 2.853312 2.951522 2.199999 0.000000 6 C 1.439278 2.439035 3.085916 2.751404 1.357434 7 H 1.090102 2.133428 3.465638 3.912269 3.388237 8 H 2.136465 1.081946 2.653574 3.717998 3.928107 9 H 2.726162 2.386892 1.082995 2.136886 3.582246 10 H 3.321380 3.582292 2.136775 1.083000 2.387202 11 H 3.428957 3.928045 3.717531 2.653125 1.081931 12 H 2.163973 3.387971 3.911274 3.464610 2.133311 13 H 2.756803 2.660744 2.858576 2.316272 1.085010 14 H 3.859765 3.585041 2.138761 1.082456 2.386860 15 H 3.359553 2.386592 1.082476 2.138894 3.584755 16 H 2.150061 1.085013 2.315627 2.858274 2.660665 6 7 8 9 10 6 C 0.000000 7 H 2.164075 0.000000 8 H 3.428808 2.488990 0.000000 9 H 3.321102 3.107062 2.560180 0.000000 10 H 2.726086 3.965533 4.364802 2.500483 0.000000 11 H 2.136502 4.281345 4.997417 4.364512 2.560084 12 H 1.090135 2.428051 4.281083 3.964536 3.105893 13 H 2.149919 3.828132 3.689615 3.698795 2.917232 14 H 3.359601 4.797861 4.386566 3.094306 1.817937 15 H 3.859282 4.114461 2.590091 1.817768 3.094347 16 H 2.756677 3.103576 1.809841 2.916416 3.698536 11 12 13 14 15 11 H 0.000000 12 H 2.488884 0.000000 13 H 1.809905 3.103465 0.000000 14 H 2.589927 4.113845 2.198631 0.000000 15 H 4.386071 4.796906 3.165308 2.507624 0.000000 16 H 3.689500 3.828050 2.068508 3.165202 2.197641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254013 -0.718328 -0.293162 2 6 0 0.424605 -1.426219 0.515320 3 6 0 -1.497050 -0.680030 -0.253086 4 6 0 -1.498533 0.676972 -0.253150 5 6 0 0.421496 1.427091 0.515488 6 6 0 1.252228 0.720949 -0.293137 7 1 0 1.826545 -1.212081 -1.078489 8 1 0 0.313746 -2.498427 0.422120 9 1 0 -1.279513 -1.251664 -1.146837 10 1 0 -1.282270 1.248817 -1.147080 11 1 0 0.307949 2.498987 0.422096 12 1 0 1.822707 1.215967 -1.079206 13 1 0 0.031564 1.034246 1.448694 14 1 0 -1.958784 1.251720 0.540289 15 1 0 -1.955769 -1.255902 0.540451 16 1 0 0.033272 -1.034261 1.448315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408068 3.7756035 2.4049271 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6588860708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108683178294 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.55D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.71D-05 Max=6.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.84D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.59D-08 Max=8.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.57D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.71D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05883 -0.95763 -0.93318 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66018 -0.62069 -0.58880 -0.53647 -0.51499 Alpha occ. eigenvalues -- -0.50735 -0.46088 -0.45559 -0.43933 -0.42894 Alpha occ. eigenvalues -- -0.33489 -0.33317 Alpha virt. eigenvalues -- 0.01646 0.03775 0.09276 0.17705 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21517 0.21691 0.21980 0.22192 Alpha virt. eigenvalues -- 0.22880 0.23615 0.23708 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24633 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142270 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862938 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862030 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854545 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854549 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862018 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862951 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.847326 0.000000 0.000000 0.000000 14 H 0.000000 0.861559 0.000000 0.000000 15 H 0.000000 0.000000 0.861567 0.000000 16 H 0.000000 0.000000 0.000000 0.847296 Mulliken charges: 1 1 C -0.142270 2 C -0.281862 3 C -0.287500 4 C -0.287469 5 C -0.281793 6 C -0.142327 7 H 0.137062 8 H 0.137970 9 H 0.145455 10 H 0.145451 11 H 0.137982 12 H 0.137049 13 H 0.152674 14 H 0.138441 15 H 0.138433 16 H 0.152704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005207 2 C 0.008812 3 C -0.003612 4 C -0.003577 5 C 0.008862 6 C -0.005278 APT charges: 1 1 C -0.142270 2 C -0.281862 3 C -0.287500 4 C -0.287469 5 C -0.281793 6 C -0.142327 7 H 0.137062 8 H 0.137970 9 H 0.145455 10 H 0.145451 11 H 0.137982 12 H 0.137049 13 H 0.152674 14 H 0.138441 15 H 0.138433 16 H 0.152704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005207 2 C 0.008812 3 C -0.003612 4 C -0.003577 5 C 0.008862 6 C -0.005278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3250 Y= -0.0006 Z= 0.1335 Tot= 0.3514 N-N= 1.436588860708D+02 E-N=-2.452981686889D+02 KE=-2.102497125640D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.134 -0.020 57.011 -12.429 -0.015 25.938 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046749 -0.000037716 0.000088997 2 6 0.017600934 -0.006809736 0.006993635 3 6 -0.017550896 0.006822364 -0.007019196 4 6 -0.017539951 -0.006905991 -0.007024498 5 6 0.017555635 0.006812860 0.007001975 6 6 -0.000045512 0.000062495 -0.000011839 7 1 -0.000003785 -0.000005958 -0.000022250 8 1 -0.000006415 0.000005813 -0.000000240 9 1 0.000004710 0.000003784 -0.000011280 10 1 0.000005466 0.000013179 0.000004621 11 1 0.000002093 -0.000002662 0.000003999 12 1 0.000025263 0.000006410 -0.000001029 13 1 -0.000004472 0.000007380 -0.000005175 14 1 0.000005558 0.000018557 0.000006697 15 1 -0.000012538 0.000006969 0.000004201 16 1 0.000010658 0.000002251 -0.000008616 ------------------------------------------------------------------- Cartesian Forces: Max 0.017600934 RMS 0.005804584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016389976 RMS 0.002500226 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01862 0.00178 0.00617 0.00860 0.01026 Eigenvalues --- 0.01186 0.01377 0.01511 0.01624 0.01917 Eigenvalues --- 0.02111 0.02351 0.02541 0.02661 0.03206 Eigenvalues --- 0.03416 0.04078 0.04455 0.05074 0.05516 Eigenvalues --- 0.05995 0.06010 0.07018 0.08185 0.09315 Eigenvalues --- 0.10757 0.10974 0.12160 0.21790 0.22655 Eigenvalues --- 0.24391 0.26078 0.26428 0.27103 0.27202 Eigenvalues --- 0.27322 0.27690 0.27896 0.40378 0.60224 Eigenvalues --- 0.61708 0.69323 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D43 D6 1 -0.52821 -0.49355 -0.24584 0.21717 -0.19440 D24 D26 D44 A34 R13 1 -0.18022 0.17558 0.16979 -0.15710 -0.13514 RFO step: Lambda0=1.324709632D-02 Lambda=-3.65553210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02577024 RMS(Int)= 0.00146100 Iteration 2 RMS(Cart)= 0.00115469 RMS(Int)= 0.00083548 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00083547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56521 0.00038 0.00000 0.02423 0.02434 2.58955 R2 2.71984 0.00112 0.00000 -0.03309 -0.03295 2.68689 R3 2.06000 0.00002 0.00000 -0.00101 -0.00101 2.05898 R4 4.15740 0.01639 0.00000 -0.15339 -0.15325 4.00414 R5 2.04458 -0.00001 0.00000 0.00124 0.00124 2.04582 R6 2.05038 -0.00079 0.00000 -0.00007 0.00044 2.05081 R7 2.56436 -0.00111 0.00000 0.02831 0.02816 2.59253 R8 2.04656 0.00001 0.00000 0.00101 0.00101 2.04757 R9 2.04558 0.00000 0.00000 0.00073 0.00073 2.04631 R10 4.37590 0.00342 0.00000 -0.00153 -0.00183 4.37407 R11 4.15740 0.01472 0.00000 -0.15585 -0.15618 4.00121 R12 2.04657 0.00000 0.00000 0.00117 0.00117 2.04774 R13 4.37712 0.00362 0.00000 -0.01005 -0.01007 4.36705 R14 2.04555 -0.00105 0.00000 0.00015 0.00032 2.04586 R15 2.56518 0.00065 0.00000 0.02449 0.02453 2.58971 R16 2.04455 0.00000 0.00000 0.00122 0.00122 2.04577 R17 2.05037 -0.00005 0.00000 -0.00004 0.00054 2.05091 R18 2.06006 0.00002 0.00000 -0.00102 -0.00102 2.05903 R19 4.15481 0.00186 0.00000 0.07407 0.07389 4.22870 A1 2.11849 -0.00002 0.00000 -0.01292 -0.01343 2.10506 A2 2.11037 0.00000 0.00000 -0.00784 -0.00771 2.10266 A3 2.04160 0.00010 0.00000 0.01719 0.01732 2.05893 A4 1.72015 0.00322 0.00000 0.03113 0.03139 1.75154 A5 2.12715 -0.00002 0.00000 -0.01231 -0.01275 2.11440 A6 2.14615 0.00089 0.00000 -0.00962 -0.01170 2.13445 A7 1.78906 -0.00037 0.00000 -0.01438 -0.01447 1.77459 A8 1.97699 -0.00023 0.00000 -0.00155 -0.00341 1.97358 A9 1.91787 -0.00143 0.00000 0.00029 0.00000 1.91787 A10 1.50451 0.00100 0.00000 0.06437 0.06540 1.56992 A11 1.50442 0.00026 0.00000 0.04881 0.04933 1.55375 A12 2.12705 -0.00066 0.00000 -0.01717 -0.01929 2.10776 A13 2.13124 0.00074 0.00000 -0.01338 -0.01490 2.11635 A14 1.72514 -0.00010 0.00000 -0.00388 -0.00271 1.72243 A15 1.99248 0.00000 0.00000 0.00061 -0.00298 1.98950 A16 1.97454 -0.00013 0.00000 0.06879 0.06854 2.04309 A17 1.22393 0.00037 0.00000 0.04561 0.04546 1.26939 A18 1.91771 -0.00047 0.00000 0.00291 0.00260 1.92030 A19 2.12685 -0.00071 0.00000 -0.01707 -0.01909 2.10776 A20 1.72489 0.00041 0.00000 -0.00011 0.00078 1.72567 A21 2.13104 0.00119 0.00000 -0.01216 -0.01345 2.11759 A22 1.50482 0.00071 0.00000 0.06057 0.06154 1.56636 A23 1.50469 -0.00098 0.00000 0.04575 0.04620 1.55089 A24 1.97481 -0.00013 0.00000 0.06540 0.06523 2.04003 A25 1.99279 -0.00029 0.00000 0.00029 -0.00309 1.98970 A26 1.71996 0.00310 0.00000 0.03271 0.03312 1.75308 A27 1.78856 0.00000 0.00000 -0.01054 -0.01089 1.77767 A28 2.12726 -0.00023 0.00000 -0.01373 -0.01421 2.11305 A29 2.14593 0.00042 0.00000 -0.01075 -0.01322 2.13271 A30 1.97712 0.00019 0.00000 0.00041 -0.00129 1.97583 A31 2.11879 0.00020 0.00000 -0.01293 -0.01350 2.10529 A32 2.04140 -0.00001 0.00000 0.01722 0.01738 2.05878 A33 2.11015 -0.00010 0.00000 -0.00779 -0.00761 2.10255 A34 1.50491 0.00490 0.00000 -0.06307 -0.06238 1.44253 D1 1.05317 -0.00143 0.00000 -0.01853 -0.01803 1.03514 D2 2.98308 0.00042 0.00000 -0.01881 -0.01869 2.96439 D3 -0.44976 0.00314 0.00000 -0.12075 -0.12038 -0.57014 D4 -1.91254 -0.00195 0.00000 0.00423 0.00442 -1.90812 D5 0.01737 -0.00010 0.00000 0.00395 0.00376 0.02113 D6 2.86771 0.00261 0.00000 -0.09798 -0.09793 2.76979 D7 0.00033 0.00007 0.00000 -0.00220 -0.00217 -0.00184 D8 -2.97120 -0.00051 0.00000 0.02137 0.02146 -2.94973 D9 2.97267 0.00056 0.00000 -0.02639 -0.02640 2.94627 D10 0.00115 -0.00002 0.00000 -0.00281 -0.00276 -0.00162 D11 -0.90900 0.00158 0.00000 0.00121 0.00104 -0.90795 D12 1.23071 0.00104 0.00000 0.00771 0.00692 1.23762 D13 -3.05317 0.00090 0.00000 -0.00338 -0.00281 -3.05598 D14 -3.09900 0.00051 0.00000 0.00763 0.00806 -3.09095 D15 -0.95930 -0.00003 0.00000 0.01413 0.01393 -0.94537 D16 1.04001 -0.00017 0.00000 0.00304 0.00421 1.04421 D17 -0.00013 -0.00020 0.00000 0.00296 0.00300 0.00286 D18 1.71329 0.00005 0.00000 0.07362 0.07346 1.78675 D19 -0.45784 0.00031 0.00000 -0.00264 -0.00209 -0.45993 D20 -1.71530 0.00082 0.00000 -0.05139 -0.05099 -1.76629 D21 -1.71337 -0.00019 0.00000 -0.07068 -0.07049 -1.78385 D22 0.00006 0.00006 0.00000 -0.00002 -0.00002 0.00003 D23 -2.17108 0.00032 0.00000 -0.07628 -0.07557 -2.24665 D24 2.85465 0.00082 0.00000 -0.12503 -0.12447 2.73018 D25 1.71489 -0.00052 0.00000 0.05884 0.05845 1.77334 D26 -2.85488 -0.00026 0.00000 0.12950 0.12892 -2.72596 D27 1.25718 0.00000 0.00000 0.05325 0.05337 1.31054 D28 -0.00028 0.00050 0.00000 0.00449 0.00447 0.00419 D29 0.45775 -0.00086 0.00000 0.00680 0.00631 0.46406 D30 2.17117 -0.00060 0.00000 0.07746 0.07677 2.24795 D31 0.00004 -0.00034 0.00000 0.00120 0.00123 0.00127 D32 -1.25742 0.00016 0.00000 -0.04756 -0.04768 -1.30509 D33 0.90919 -0.00137 0.00000 -0.00696 -0.00675 0.90244 D34 3.09907 -0.00045 0.00000 -0.01301 -0.01337 3.08570 D35 -1.23040 -0.00081 0.00000 -0.01250 -0.01176 -1.24216 D36 0.95948 0.00011 0.00000 -0.01854 -0.01839 0.94109 D37 3.05323 -0.00055 0.00000 -0.00185 -0.00209 3.05114 D38 -1.04008 0.00038 0.00000 -0.00789 -0.00872 -1.04879 D39 -1.05367 0.00122 0.00000 0.02241 0.02183 -1.03184 D40 1.91120 0.00183 0.00000 0.00029 -0.00001 1.91119 D41 -2.98286 -0.00093 0.00000 0.01733 0.01742 -2.96544 D42 -0.01799 -0.00032 0.00000 -0.00479 -0.00442 -0.02241 D43 0.44988 -0.00259 0.00000 0.12158 0.12133 0.57121 D44 -2.86844 -0.00198 0.00000 0.09946 0.09949 -2.76895 D45 -2.06229 0.00012 0.00000 -0.07952 -0.07903 -2.14131 D46 1.34787 -0.00135 0.00000 0.01863 0.01925 1.36712 D47 0.40198 -0.00068 0.00000 -0.00278 -0.00301 0.39897 Item Value Threshold Converged? Maximum Force 0.016390 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.078262 0.001800 NO RMS Displacement 0.025939 0.001200 NO Predicted change in Energy= 5.287843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265659 -0.709404 -0.291011 2 6 0 0.394111 -1.407913 0.502898 3 6 0 -1.456131 -0.688272 -0.237687 4 6 0 -1.457781 0.683632 -0.235612 5 6 0 0.389849 1.409798 0.500671 6 6 0 1.264214 0.712435 -0.291295 7 1 0 1.840096 -1.219955 -1.063356 8 1 0 0.272327 -2.478127 0.394096 9 1 0 -1.302099 -1.240957 -1.156844 10 1 0 -1.305097 1.239504 -1.153174 11 1 0 0.267971 2.479849 0.390627 12 1 0 1.838919 1.223716 -1.062994 13 1 0 0.063528 1.039361 1.467189 14 1 0 -1.962851 1.244767 0.540345 15 1 0 -1.963585 -1.251939 0.535206 16 1 0 0.067077 -1.038656 1.469567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370329 0.000000 3 C 2.722395 2.118902 0.000000 4 C 3.059534 2.889544 1.371906 0.000000 5 C 2.425866 2.817716 2.890453 2.117350 0.000000 6 C 1.421840 2.425633 3.060251 2.722717 1.370415 7 H 1.089568 2.139942 3.439409 3.896768 3.386001 8 H 2.141135 1.082602 2.567158 3.658760 3.891161 9 H 2.761448 2.379022 1.083530 2.139380 3.554793 10 H 3.339215 3.555095 2.139451 1.083617 2.374247 11 H 3.410477 3.891428 3.661188 2.568422 1.082577 12 H 2.159060 3.385995 3.897972 3.441582 2.139971 13 H 2.755824 2.651093 2.863683 2.310943 1.085296 14 H 3.864352 3.548715 2.144466 1.082625 2.358815 15 H 3.377128 2.363070 1.082863 2.143929 3.553124 16 H 2.155143 1.085243 2.314660 2.863408 2.652898 6 7 8 9 10 6 C 0.000000 7 H 2.159132 0.000000 8 H 3.410761 2.482955 0.000000 9 H 3.339293 3.143656 2.532749 0.000000 10 H 2.760797 3.993651 4.324707 2.480466 0.000000 11 H 2.140390 4.274833 4.957979 4.324834 2.529095 12 H 1.089594 2.443672 4.275625 3.993672 3.145349 13 H 2.154250 3.829408 3.683456 3.735015 2.963022 14 H 3.374752 4.807194 4.344807 3.081536 1.816776 15 H 3.867888 4.126065 2.553967 1.816787 3.080832 16 H 2.756826 3.097123 1.808547 2.968771 3.735191 11 12 13 14 15 11 H 0.000000 12 H 2.481685 0.000000 13 H 1.809915 3.096422 0.000000 14 H 2.554292 4.126087 2.237732 0.000000 15 H 4.350516 4.810629 3.198098 2.496712 0.000000 16 H 3.685695 3.830355 2.078021 3.193443 2.245464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260866 -0.714905 -0.278744 2 6 0 0.377832 -1.409673 0.505699 3 6 0 -1.461219 -0.681765 -0.254424 4 6 0 -1.456837 0.690132 -0.252108 5 6 0 0.386029 1.408030 0.503961 6 6 0 1.265698 0.706927 -0.278774 7 1 0 1.841243 -1.227877 -1.045021 8 1 0 0.252493 -2.479323 0.395403 9 1 0 -1.299839 -1.234994 -1.171992 10 1 0 -1.291931 1.245456 -1.167885 11 1 0 0.270053 2.478624 0.392827 12 1 0 1.850846 1.215776 -1.044208 13 1 0 0.047793 1.038899 1.466877 14 1 0 -1.967666 1.253380 0.518529 15 1 0 -1.979362 -1.243297 0.512909 16 1 0 0.042147 -1.039113 1.468899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147651 3.8652287 2.4530364 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1446262219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000020 0.005447 0.002107 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113033559394 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002044249 0.006122576 -0.003117574 2 6 0.001769751 -0.005186320 0.004471428 3 6 -0.005289055 -0.003469197 -0.002333549 4 6 -0.005075424 0.003594213 -0.002546404 5 6 0.002206635 0.004993765 0.004600120 6 6 0.002088563 -0.006134972 -0.003276000 7 1 0.000384338 0.000098622 0.000180239 8 1 0.000249241 -0.000200922 0.000104000 9 1 0.000500257 -0.000369641 -0.000049099 10 1 0.000370933 0.000338969 -0.000102668 11 1 0.000087481 0.000189707 0.000181088 12 1 0.000359263 -0.000100722 0.000162424 13 1 0.000282627 -0.000130055 0.000583153 14 1 -0.000286145 0.000095988 0.000329388 15 1 0.000024515 -0.000146036 0.000324984 16 1 0.000282771 0.000304027 0.000488470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134972 RMS 0.002492062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005606757 RMS 0.001170856 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04105 0.00178 0.00627 0.00860 0.01027 Eigenvalues --- 0.01208 0.01386 0.01513 0.01625 0.01916 Eigenvalues --- 0.02110 0.02345 0.02622 0.02685 0.03204 Eigenvalues --- 0.03416 0.04078 0.04601 0.05072 0.05512 Eigenvalues --- 0.05989 0.06097 0.07009 0.08155 0.09352 Eigenvalues --- 0.10753 0.10970 0.12155 0.21763 0.22635 Eigenvalues --- 0.24377 0.26077 0.26426 0.27099 0.27200 Eigenvalues --- 0.27317 0.27689 0.27896 0.40134 0.60216 Eigenvalues --- 0.61696 0.68915 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D43 D6 1 -0.54251 -0.50555 -0.23552 0.20518 -0.19885 D44 D24 A34 D26 R13 1 0.17181 -0.16592 -0.16326 0.16117 -0.12520 RFO step: Lambda0=4.312852800D-04 Lambda=-4.92945614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00962359 RMS(Int)= 0.00018459 Iteration 2 RMS(Cart)= 0.00013092 RMS(Int)= 0.00009943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58955 0.00502 0.00000 0.01866 0.01866 2.60821 R2 2.68689 -0.00276 0.00000 -0.02444 -0.02442 2.66247 R3 2.05898 0.00003 0.00000 0.00027 0.00027 2.05925 R4 4.00414 0.00412 0.00000 -0.03411 -0.03410 3.97004 R5 2.04582 0.00016 0.00000 -0.00070 -0.00070 2.04512 R6 2.05081 -0.00001 0.00000 0.00085 0.00100 2.05181 R7 2.59253 0.00561 0.00000 0.02034 0.02032 2.61285 R8 2.04757 0.00030 0.00000 -0.00007 -0.00007 2.04750 R9 2.04631 0.00030 0.00000 0.00033 0.00033 2.04664 R10 4.37407 0.00143 0.00000 0.03031 0.03022 4.40430 R11 4.00121 0.00367 0.00000 -0.03351 -0.03348 3.96773 R12 2.04774 0.00031 0.00000 -0.00017 -0.00017 2.04757 R13 4.36705 0.00131 0.00000 0.03962 0.03946 4.40651 R14 2.04586 0.00020 0.00000 0.00059 0.00053 2.04640 R15 2.58971 0.00512 0.00000 0.01865 0.01866 2.60837 R16 2.04577 0.00016 0.00000 -0.00054 -0.00054 2.04524 R17 2.05091 0.00014 0.00000 0.00052 0.00069 2.05160 R18 2.05903 0.00003 0.00000 0.00019 0.00019 2.05922 R19 4.22870 0.00082 0.00000 0.08017 0.08025 4.30895 A1 2.10506 0.00056 0.00000 0.00045 0.00042 2.10548 A2 2.10266 -0.00008 0.00000 -0.00655 -0.00657 2.09609 A3 2.05893 -0.00037 0.00000 0.00787 0.00786 2.06679 A4 1.75154 0.00030 0.00000 -0.00656 -0.00657 1.74496 A5 2.11440 0.00020 0.00000 -0.00544 -0.00550 2.10890 A6 2.13445 -0.00001 0.00000 -0.00953 -0.00973 2.12472 A7 1.77459 0.00020 0.00000 0.00723 0.00722 1.78181 A8 1.97358 0.00002 0.00000 0.00364 0.00332 1.97690 A9 1.91787 -0.00051 0.00000 0.00169 0.00169 1.91957 A10 1.56992 0.00011 0.00000 0.01016 0.01028 1.58020 A11 1.55375 0.00008 0.00000 0.01555 0.01552 1.56927 A12 2.10776 -0.00009 0.00000 -0.00380 -0.00394 2.10382 A13 2.11635 0.00030 0.00000 -0.00827 -0.00836 2.10799 A14 1.72243 -0.00017 0.00000 -0.00023 -0.00016 1.72227 A15 1.98950 -0.00008 0.00000 0.00176 0.00158 1.99108 A16 2.04309 -0.00013 0.00000 0.00857 0.00850 2.05159 A17 1.26939 0.00011 0.00000 0.01736 0.01749 1.28688 A18 1.92030 -0.00039 0.00000 -0.00206 -0.00208 1.91822 A19 2.10776 -0.00010 0.00000 -0.00385 -0.00401 2.10374 A20 1.72567 -0.00006 0.00000 -0.00349 -0.00338 1.72229 A21 2.11759 0.00038 0.00000 -0.00943 -0.00955 2.10805 A22 1.56636 0.00012 0.00000 0.01438 0.01454 1.58090 A23 1.55089 -0.00018 0.00000 0.02003 0.02001 1.57091 A24 2.04003 -0.00008 0.00000 0.01178 0.01169 2.05173 A25 1.98970 -0.00010 0.00000 0.00131 0.00102 1.99072 A26 1.75308 0.00033 0.00000 -0.00692 -0.00694 1.74614 A27 1.77767 0.00011 0.00000 0.00225 0.00221 1.77988 A28 2.11305 0.00020 0.00000 -0.00451 -0.00458 2.10847 A29 2.13271 0.00011 0.00000 -0.00805 -0.00821 2.12449 A30 1.97583 -0.00011 0.00000 0.00140 0.00108 1.97691 A31 2.10529 0.00055 0.00000 0.00014 0.00012 2.10541 A32 2.05878 -0.00037 0.00000 0.00802 0.00802 2.06680 A33 2.10255 -0.00008 0.00000 -0.00641 -0.00643 2.09612 A34 1.44253 0.00115 0.00000 -0.03330 -0.03327 1.40926 D1 1.03514 -0.00002 0.00000 0.00292 0.00292 1.03806 D2 2.96439 0.00052 0.00000 0.00493 0.00490 2.96930 D3 -0.57014 0.00120 0.00000 -0.02947 -0.02946 -0.59960 D4 -1.90812 -0.00064 0.00000 -0.00840 -0.00838 -1.91650 D5 0.02113 -0.00009 0.00000 -0.00640 -0.00640 0.01473 D6 2.76979 0.00059 0.00000 -0.04079 -0.04076 2.72903 D7 -0.00184 -0.00001 0.00000 0.00269 0.00269 0.00084 D8 -2.94973 -0.00061 0.00000 -0.00674 -0.00681 -2.95654 D9 2.94627 0.00062 0.00000 0.01215 0.01221 2.95849 D10 -0.00162 0.00001 0.00000 0.00272 0.00272 0.00110 D11 -0.90795 0.00065 0.00000 -0.00227 -0.00228 -0.91023 D12 1.23762 0.00048 0.00000 -0.00163 -0.00169 1.23593 D13 -3.05598 0.00040 0.00000 -0.00020 -0.00020 -3.05618 D14 -3.09095 0.00025 0.00000 0.00347 0.00357 -3.08738 D15 -0.94537 0.00007 0.00000 0.00411 0.00415 -0.94122 D16 1.04421 -0.00001 0.00000 0.00554 0.00565 1.04986 D17 0.00286 -0.00005 0.00000 -0.00124 -0.00125 0.00161 D18 1.78675 -0.00022 0.00000 0.01364 0.01371 1.80046 D19 -0.45993 0.00002 0.00000 0.00348 0.00370 -0.45624 D20 -1.76629 0.00027 0.00000 -0.02059 -0.02046 -1.78675 D21 -1.78385 0.00021 0.00000 -0.01337 -0.01346 -1.79731 D22 0.00003 0.00004 0.00000 0.00151 0.00150 0.00153 D23 -2.24665 0.00027 0.00000 -0.00865 -0.00851 -2.25516 D24 2.73018 0.00053 0.00000 -0.03272 -0.03266 2.69752 D25 1.77334 -0.00015 0.00000 0.01560 0.01545 1.78879 D26 -2.72596 -0.00032 0.00000 0.03048 0.03042 -2.69554 D27 1.31054 -0.00009 0.00000 0.02032 0.02040 1.33095 D28 0.00419 0.00016 0.00000 -0.00375 -0.00375 0.00044 D29 0.46406 -0.00019 0.00000 -0.00461 -0.00483 0.45923 D30 2.24795 -0.00035 0.00000 0.01027 0.01013 2.25808 D31 0.00127 -0.00012 0.00000 0.00011 0.00012 0.00138 D32 -1.30509 0.00013 0.00000 -0.02396 -0.02403 -1.32913 D33 0.90244 -0.00058 0.00000 0.00542 0.00542 0.90786 D34 3.08570 -0.00019 0.00000 -0.00132 -0.00141 3.08429 D35 -1.24216 -0.00043 0.00000 0.00388 0.00397 -1.23819 D36 0.94109 -0.00004 0.00000 -0.00286 -0.00285 0.93824 D37 3.05114 -0.00033 0.00000 0.00319 0.00311 3.05425 D38 -1.04879 0.00006 0.00000 -0.00355 -0.00371 -1.05250 D39 -1.03184 -0.00005 0.00000 -0.00800 -0.00802 -1.03985 D40 1.91119 0.00054 0.00000 0.00329 0.00325 1.91444 D41 -2.96544 -0.00051 0.00000 -0.00393 -0.00392 -2.96935 D42 -0.02241 0.00008 0.00000 0.00736 0.00736 -0.01506 D43 0.57121 -0.00109 0.00000 0.03011 0.03011 0.60131 D44 -2.76895 -0.00050 0.00000 0.04140 0.04138 -2.72757 D45 -2.14131 0.00046 0.00000 -0.01036 -0.01038 -2.15169 D46 1.36712 -0.00014 0.00000 0.02228 0.02229 1.38941 D47 0.39897 -0.00019 0.00000 -0.00423 -0.00402 0.39494 Item Value Threshold Converged? Maximum Force 0.005607 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.042126 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-3.255563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259764 -0.703582 -0.296856 2 6 0 0.384414 -1.407775 0.504919 3 6 0 -1.445770 -0.692269 -0.238094 4 6 0 -1.448075 0.690389 -0.236971 5 6 0 0.380745 1.407723 0.504188 6 6 0 1.257636 0.705336 -0.297635 7 1 0 1.837601 -1.221732 -1.061770 8 1 0 0.270614 -2.478396 0.395158 9 1 0 -1.298003 -1.241845 -1.160096 10 1 0 -1.303547 1.241892 -1.158377 11 1 0 0.263905 2.477938 0.393083 12 1 0 1.833052 1.224380 -1.063742 13 1 0 0.085820 1.043465 1.483471 14 1 0 -1.975920 1.243092 0.530221 15 1 0 -1.972182 -1.247991 0.528085 16 1 0 0.086151 -1.042786 1.483041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380206 0.000000 3 C 2.706195 2.100855 0.000000 4 C 3.046166 2.882830 1.382660 0.000000 5 C 2.423211 2.815500 2.880469 2.099635 0.000000 6 C 1.408920 2.423190 3.043887 2.706432 1.380292 7 H 1.089710 2.144966 3.426266 3.890008 3.389496 8 H 2.146455 1.082233 2.556802 3.659874 3.889208 9 H 2.752650 2.372833 1.083493 2.146673 3.550809 10 H 3.331313 3.554785 2.146654 1.083528 2.372438 11 H 3.404382 3.889189 3.656717 2.554051 1.082292 12 H 2.152629 3.389320 3.886632 3.425564 2.145045 13 H 2.756788 2.656181 2.884844 2.331827 1.085661 14 H 3.865649 3.549495 2.148718 1.082906 2.362552 15 H 3.379702 2.362121 1.083036 2.148794 3.548190 16 H 2.158809 1.085771 2.330654 2.883779 2.655170 6 7 8 9 10 6 C 0.000000 7 H 2.152639 0.000000 8 H 3.404457 2.481389 0.000000 9 H 3.326656 3.137210 2.531489 0.000000 10 H 2.754709 3.993192 4.328048 2.483743 0.000000 11 H 2.146324 4.275590 4.956339 4.323043 2.528190 12 H 1.089692 2.446117 4.275530 3.986860 3.138075 13 H 2.158663 3.831201 3.690810 3.758464 2.991501 14 H 3.380889 4.811729 4.349096 3.080853 1.817541 15 H 3.863810 4.128290 2.561582 1.817831 3.080705 16 H 2.756649 3.094456 1.810661 2.990264 3.758736 11 12 13 14 15 11 H 0.000000 12 H 2.481123 0.000000 13 H 1.810628 3.094163 0.000000 14 H 2.561341 4.129085 2.280199 0.000000 15 H 4.347512 4.808986 3.224734 2.491087 0.000000 16 H 3.689864 3.831162 2.086251 3.222614 2.278330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265282 -0.693146 -0.282871 2 6 0 0.386627 -1.404752 0.508678 3 6 0 -1.440748 -0.703892 -0.254925 4 6 0 -1.454332 0.678700 -0.253426 5 6 0 0.360023 1.410622 0.508723 6 6 0 1.251682 0.715709 -0.283265 7 1 0 1.855995 -1.206279 -1.041304 8 1 0 0.282813 -2.476223 0.397316 9 1 0 -1.278018 -1.251893 -1.175343 10 1 0 -1.303821 1.231715 -1.172967 11 1 0 0.235739 2.479892 0.396605 12 1 0 1.831536 1.239715 -1.042618 13 1 0 0.056944 1.043599 1.484477 14 1 0 -1.995366 1.226791 0.507865 15 1 0 -1.971305 -1.264178 0.505047 16 1 0 0.074281 -1.042580 1.483444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090002 3.8934512 2.4687692 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1889198232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000132 0.000363 -0.006156 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112754165245 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002239147 0.003218467 -0.002156863 2 6 -0.005407862 -0.000584774 0.000606193 3 6 0.003031550 -0.005175764 0.001340795 4 6 0.003205824 0.005066250 0.001320137 5 6 -0.005394807 0.000714323 0.000513323 6 6 0.002236149 -0.003228423 -0.002147429 7 1 0.000227720 -0.000030174 0.000146349 8 1 0.000068996 -0.000075121 0.000084503 9 1 -0.000248020 0.000011389 -0.000228772 10 1 -0.000210934 -0.000017183 -0.000226229 11 1 0.000096571 0.000092227 0.000119458 12 1 0.000239483 0.000032078 0.000157870 13 1 0.000291065 -0.000008767 0.000247509 14 1 -0.000387156 0.000008224 0.000026840 15 1 -0.000363027 0.000017295 -0.000038711 16 1 0.000375301 -0.000040047 0.000235028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407862 RMS 0.001917027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004077537 RMS 0.000777054 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07627 0.00185 0.00784 0.00917 0.01030 Eigenvalues --- 0.01302 0.01444 0.01524 0.01683 0.01950 Eigenvalues --- 0.02111 0.02390 0.02646 0.02863 0.03331 Eigenvalues --- 0.03411 0.04097 0.04724 0.05075 0.05519 Eigenvalues --- 0.05985 0.06257 0.07014 0.08141 0.09373 Eigenvalues --- 0.10754 0.10973 0.12153 0.21733 0.22613 Eigenvalues --- 0.24362 0.26077 0.26424 0.27095 0.27197 Eigenvalues --- 0.27309 0.27689 0.27893 0.39691 0.60212 Eigenvalues --- 0.61670 0.67890 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.54239 -0.49992 -0.22896 -0.21122 0.19900 D44 A34 D24 D26 R2 1 0.18377 -0.17942 -0.15661 0.14706 -0.13346 RFO step: Lambda0=3.327882354D-04 Lambda=-9.70607145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484310 RMS(Int)= 0.00003696 Iteration 2 RMS(Cart)= 0.00002856 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60821 0.00365 0.00000 -0.00157 -0.00157 2.60664 R2 2.66247 -0.00142 0.00000 0.00415 0.00415 2.66662 R3 2.05925 0.00003 0.00000 0.00005 0.00005 2.05931 R4 3.97004 -0.00253 0.00000 0.02818 0.02818 3.99822 R5 2.04512 0.00006 0.00000 -0.00053 -0.00053 2.04460 R6 2.05181 0.00022 0.00000 -0.00039 -0.00037 2.05144 R7 2.61285 0.00408 0.00000 -0.00240 -0.00240 2.61045 R8 2.04750 0.00016 0.00000 -0.00023 -0.00023 2.04727 R9 2.04664 0.00014 0.00000 -0.00033 -0.00033 2.04631 R10 4.40430 -0.00040 0.00000 0.00335 0.00334 4.40764 R11 3.96773 -0.00224 0.00000 0.03006 0.03008 3.99781 R12 2.04757 0.00016 0.00000 -0.00029 -0.00029 2.04728 R13 4.40651 -0.00058 0.00000 -0.00352 -0.00354 4.40298 R14 2.04640 0.00031 0.00000 -0.00003 -0.00004 2.04636 R15 2.60837 0.00362 0.00000 -0.00175 -0.00174 2.60663 R16 2.04524 0.00007 0.00000 -0.00060 -0.00060 2.04464 R17 2.05160 0.00020 0.00000 -0.00027 -0.00023 2.05137 R18 2.05922 0.00003 0.00000 0.00008 0.00008 2.05930 R19 4.30895 -0.00012 0.00000 -0.01792 -0.01792 4.29103 A1 2.10548 0.00006 0.00000 0.00202 0.00201 2.10750 A2 2.09609 0.00001 0.00000 0.00067 0.00067 2.09676 A3 2.06679 -0.00006 0.00000 -0.00188 -0.00188 2.06491 A4 1.74496 -0.00024 0.00000 -0.00114 -0.00115 1.74381 A5 2.10890 0.00001 0.00000 0.00236 0.00235 2.11125 A6 2.12472 -0.00031 0.00000 0.00076 0.00072 2.12544 A7 1.78181 0.00003 0.00000 0.00020 0.00020 1.78201 A8 1.97690 0.00002 0.00000 0.00173 0.00169 1.97859 A9 1.91957 0.00001 0.00000 -0.00191 -0.00191 1.91766 A10 1.58020 0.00004 0.00000 -0.00762 -0.00761 1.57259 A11 1.56927 0.00014 0.00000 -0.00564 -0.00564 1.56363 A12 2.10382 0.00002 0.00000 0.00219 0.00214 2.10597 A13 2.10799 -0.00013 0.00000 0.00235 0.00232 2.11032 A14 1.72227 -0.00017 0.00000 -0.00176 -0.00174 1.72052 A15 1.99108 0.00004 0.00000 0.00183 0.00177 1.99285 A16 2.05159 0.00018 0.00000 -0.00800 -0.00801 2.04358 A17 1.28688 0.00014 0.00000 -0.00458 -0.00457 1.28231 A18 1.91822 0.00000 0.00000 0.00035 0.00035 1.91857 A19 2.10374 0.00003 0.00000 0.00234 0.00230 2.10604 A20 1.72229 -0.00014 0.00000 0.00036 0.00040 1.72269 A21 2.10805 -0.00023 0.00000 0.00212 0.00208 2.11013 A22 1.58090 0.00002 0.00000 -0.00960 -0.00957 1.57133 A23 1.57091 0.00025 0.00000 -0.00750 -0.00750 1.56341 A24 2.05173 0.00016 0.00000 -0.00931 -0.00934 2.04239 A25 1.99072 0.00010 0.00000 0.00254 0.00246 1.99318 A26 1.74614 -0.00028 0.00000 -0.00140 -0.00142 1.74472 A27 1.77988 0.00005 0.00000 0.00310 0.00310 1.78298 A28 2.10847 0.00007 0.00000 0.00267 0.00265 2.11112 A29 2.12449 -0.00021 0.00000 0.00134 0.00129 2.12578 A30 1.97691 -0.00005 0.00000 0.00162 0.00158 1.97849 A31 2.10541 0.00003 0.00000 0.00208 0.00208 2.10748 A32 2.06680 -0.00004 0.00000 -0.00183 -0.00184 2.06496 A33 2.09612 0.00002 0.00000 0.00063 0.00063 2.09675 A34 1.40926 -0.00069 0.00000 0.01490 0.01493 1.42418 D1 1.03806 0.00023 0.00000 0.00277 0.00278 1.04084 D2 2.96930 0.00010 0.00000 0.00318 0.00318 2.97248 D3 -0.59960 -0.00068 0.00000 0.01717 0.01718 -0.58242 D4 -1.91650 0.00019 0.00000 -0.00211 -0.00210 -1.91860 D5 0.01473 0.00007 0.00000 -0.00169 -0.00170 0.01304 D6 2.72903 -0.00072 0.00000 0.01230 0.01229 2.74132 D7 0.00084 -0.00001 0.00000 -0.00175 -0.00175 -0.00091 D8 -2.95654 -0.00005 0.00000 -0.00721 -0.00720 -2.96374 D9 2.95849 0.00003 0.00000 0.00330 0.00330 2.96179 D10 0.00110 -0.00001 0.00000 -0.00215 -0.00215 -0.00105 D11 -0.91023 -0.00012 0.00000 0.00055 0.00054 -0.90969 D12 1.23593 -0.00008 0.00000 -0.00088 -0.00089 1.23503 D13 -3.05618 -0.00004 0.00000 0.00087 0.00087 -3.05530 D14 -3.08738 -0.00006 0.00000 -0.00165 -0.00164 -3.08902 D15 -0.94122 -0.00002 0.00000 -0.00308 -0.00308 -0.94430 D16 1.04986 0.00002 0.00000 -0.00133 -0.00131 1.04855 D17 0.00161 0.00003 0.00000 0.00047 0.00046 0.00207 D18 1.80046 0.00006 0.00000 -0.01027 -0.01026 1.79019 D19 -0.45624 -0.00005 0.00000 0.00034 0.00038 -0.45586 D20 -1.78675 -0.00017 0.00000 0.00867 0.00869 -1.77806 D21 -1.79731 -0.00003 0.00000 0.01034 0.01033 -1.78699 D22 0.00153 0.00000 0.00000 -0.00040 -0.00040 0.00113 D23 -2.25516 -0.00011 0.00000 0.01021 0.01024 -2.24492 D24 2.69752 -0.00023 0.00000 0.01854 0.01855 2.71607 D25 1.78879 0.00015 0.00000 -0.00682 -0.00684 1.78196 D26 -2.69554 0.00018 0.00000 -0.01755 -0.01756 -2.71311 D27 1.33095 0.00006 0.00000 -0.00694 -0.00692 1.32402 D28 0.00044 -0.00006 0.00000 0.00139 0.00139 0.00182 D29 0.45923 0.00008 0.00000 -0.00050 -0.00053 0.45871 D30 2.25808 0.00011 0.00000 -0.01124 -0.01125 2.24683 D31 0.00138 0.00000 0.00000 -0.00062 -0.00061 0.00078 D32 -1.32913 -0.00012 0.00000 0.00771 0.00770 -1.32143 D33 0.90786 0.00009 0.00000 -0.00197 -0.00196 0.90590 D34 3.08429 0.00008 0.00000 0.00151 0.00151 3.08580 D35 -1.23819 0.00005 0.00000 -0.00041 -0.00038 -1.23858 D36 0.93824 0.00004 0.00000 0.00307 0.00308 0.94132 D37 3.05425 -0.00006 0.00000 -0.00282 -0.00283 3.05142 D38 -1.05250 -0.00007 0.00000 0.00066 0.00063 -1.05187 D39 -1.03985 -0.00013 0.00000 0.00102 0.00100 -1.03885 D40 1.91444 -0.00009 0.00000 0.00631 0.00630 1.92074 D41 -2.96935 -0.00003 0.00000 -0.00293 -0.00293 -2.97229 D42 -0.01506 0.00001 0.00000 0.00236 0.00236 -0.01269 D43 0.60131 0.00050 0.00000 -0.01901 -0.01901 0.58231 D44 -2.72757 0.00054 0.00000 -0.01372 -0.01371 -2.74128 D45 -2.15169 -0.00024 0.00000 0.01127 0.01125 -2.14044 D46 1.38941 0.00023 0.00000 -0.00395 -0.00396 1.38546 D47 0.39494 0.00013 0.00000 0.00039 0.00041 0.39535 Item Value Threshold Converged? Maximum Force 0.004078 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.018732 0.001800 NO RMS Displacement 0.004843 0.001200 NO Predicted change in Energy= 1.185295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261025 -0.704296 -0.297616 2 6 0 0.389766 -1.410122 0.505743 3 6 0 -1.455682 -0.692567 -0.239847 4 6 0 -1.457518 0.688822 -0.238464 5 6 0 0.386762 1.411526 0.504423 6 6 0 1.259889 0.706818 -0.297882 7 1 0 1.840089 -1.220788 -1.062763 8 1 0 0.276858 -2.480807 0.398445 9 1 0 -1.300766 -1.243949 -1.159450 10 1 0 -1.305120 1.242523 -1.157097 11 1 0 0.272181 2.481982 0.396402 12 1 0 1.838908 1.223998 -1.062596 13 1 0 0.078689 1.041695 1.477414 14 1 0 -1.976555 1.243493 0.533277 15 1 0 -1.974576 -1.250319 0.529731 16 1 0 0.082256 -1.040170 1.478905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379373 0.000000 3 C 2.717347 2.115767 0.000000 4 C 3.055283 2.893418 1.381391 0.000000 5 C 2.425758 2.821649 2.894088 2.115550 0.000000 6 C 1.411115 2.425771 3.055483 2.718116 1.379368 7 H 1.089738 2.144644 3.437778 3.898755 3.390768 8 H 2.146876 1.081955 2.570392 3.668823 3.895326 9 H 2.756222 2.378735 1.083370 2.146716 3.559181 10 H 3.333754 3.560084 2.146763 1.083373 2.377325 11 H 3.407615 3.895415 3.669889 2.571058 1.081977 12 H 2.153477 3.390913 3.899291 3.439772 2.144631 13 H 2.756290 2.655620 2.882871 2.329954 1.085540 14 H 3.868616 3.555546 2.148804 1.082887 2.369459 15 H 3.384045 2.369858 1.082860 2.148892 3.558367 16 H 2.158317 1.085573 2.332421 2.882649 2.655777 6 7 8 9 10 6 C 0.000000 7 H 2.153448 0.000000 8 H 3.407664 2.483238 0.000000 9 H 3.332379 3.142429 2.538849 0.000000 10 H 2.757626 3.996141 4.334230 2.486477 0.000000 11 H 2.146813 4.277617 4.962792 4.333290 2.537222 12 H 1.089736 2.444786 4.277876 3.994709 3.145503 13 H 2.158484 3.830647 3.689371 3.752348 2.982600 14 H 3.384290 4.815267 4.355050 3.083729 1.818843 15 H 3.870025 4.133834 2.569104 1.818624 3.083475 16 H 2.756041 3.095590 1.811270 2.985832 3.752865 11 12 13 14 15 11 H 0.000000 12 H 2.483110 0.000000 13 H 1.811202 3.095684 0.000000 14 H 2.570876 4.135813 2.270714 0.000000 15 H 4.358413 4.816681 3.219833 2.493815 0.000000 16 H 3.689639 3.830341 2.081868 3.216835 2.275006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259071 -0.707710 -0.284591 2 6 0 0.377716 -1.411172 0.509779 3 6 0 -1.458043 -0.688520 -0.254572 4 6 0 -1.456098 0.692868 -0.253113 5 6 0 0.382476 1.410473 0.508622 6 6 0 1.261813 0.703402 -0.284772 7 1 0 1.844499 -1.225759 -1.043820 8 1 0 0.262970 -2.481539 0.401259 9 1 0 -1.295257 -1.240288 -1.172583 10 1 0 -1.292805 1.246186 -1.170103 11 1 0 0.271945 2.481244 0.399510 12 1 0 1.850031 1.219020 -1.043497 13 1 0 0.063466 1.041450 1.478390 14 1 0 -1.981465 1.248932 0.513325 15 1 0 -1.986300 -1.244876 0.509628 16 1 0 0.061300 -1.040416 1.479774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987440 3.8648009 2.4542528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0390460780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000155 -0.000759 0.005403 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860362490 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031487 -0.000332112 -0.000054186 2 6 0.000239241 -0.000112343 0.000180385 3 6 -0.000364013 0.000098514 -0.000145851 4 6 -0.000404892 -0.000077844 -0.000195626 5 6 0.000285118 0.000107336 0.000229412 6 6 0.000005864 0.000330333 -0.000062807 7 1 0.000006340 -0.000010513 0.000000412 8 1 -0.000040546 0.000023974 -0.000015259 9 1 0.000071794 0.000004454 0.000038844 10 1 0.000063882 -0.000006258 0.000038773 11 1 -0.000053956 -0.000034419 -0.000022477 12 1 -0.000012054 0.000008722 -0.000014395 13 1 0.000066880 0.000002548 0.000043906 14 1 0.000028157 -0.000004146 -0.000028237 15 1 0.000086682 0.000004301 0.000018370 16 1 -0.000009984 -0.000002547 -0.000011264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404892 RMS 0.000135629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335150 RMS 0.000051813 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08224 0.00188 0.00816 0.00943 0.01035 Eigenvalues --- 0.01338 0.01469 0.01539 0.01706 0.01932 Eigenvalues --- 0.02113 0.02430 0.02648 0.02915 0.03397 Eigenvalues --- 0.03478 0.04124 0.04690 0.05075 0.05525 Eigenvalues --- 0.05988 0.06235 0.07011 0.08146 0.09335 Eigenvalues --- 0.10753 0.10974 0.12154 0.21748 0.22623 Eigenvalues --- 0.24366 0.26077 0.26424 0.27097 0.27194 Eigenvalues --- 0.27307 0.27689 0.27892 0.39626 0.60215 Eigenvalues --- 0.61665 0.67767 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.54261 -0.50296 -0.22476 -0.20953 0.19606 A34 D44 D24 D26 R2 1 -0.18276 0.18245 -0.15691 0.14587 -0.14233 RFO step: Lambda0=1.514909151D-06 Lambda=-1.82456500D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110780 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60664 0.00004 0.00000 0.00074 0.00074 2.60738 R2 2.66662 0.00034 0.00000 0.00009 0.00009 2.66671 R3 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R4 3.99822 0.00021 0.00000 -0.00205 -0.00205 3.99617 R5 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R6 2.05144 -0.00002 0.00000 0.00000 0.00000 2.05143 R7 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R8 2.04727 -0.00002 0.00000 -0.00007 -0.00007 2.04720 R9 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04619 R10 4.40764 0.00004 0.00000 0.00022 0.00022 4.40785 R11 3.99781 0.00021 0.00000 -0.00161 -0.00161 3.99620 R12 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R13 4.40298 0.00010 0.00000 0.00432 0.00432 4.40729 R14 2.04636 -0.00005 0.00000 -0.00017 -0.00017 2.04619 R15 2.60663 0.00005 0.00000 0.00074 0.00074 2.60737 R16 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04452 R17 2.05137 -0.00001 0.00000 0.00003 0.00003 2.05140 R18 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05917 R19 4.29103 0.00005 0.00000 0.00607 0.00607 4.29710 A1 2.10750 -0.00005 0.00000 -0.00072 -0.00072 2.10677 A2 2.09676 0.00001 0.00000 0.00017 0.00017 2.09693 A3 2.06491 0.00003 0.00000 0.00052 0.00052 2.06543 A4 1.74381 0.00002 0.00000 0.00025 0.00025 1.74406 A5 2.11125 0.00000 0.00000 -0.00003 -0.00002 2.11123 A6 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12518 A7 1.78201 -0.00002 0.00000 -0.00069 -0.00068 1.78132 A8 1.97859 0.00001 0.00000 0.00003 0.00003 1.97862 A9 1.91766 0.00002 0.00000 0.00016 0.00016 1.91782 A10 1.57259 -0.00003 0.00000 -0.00048 -0.00048 1.57211 A11 1.56363 -0.00003 0.00000 0.00006 0.00006 1.56369 A12 2.10597 0.00001 0.00000 -0.00021 -0.00021 2.10576 A13 2.11032 0.00000 0.00000 -0.00014 -0.00014 2.11018 A14 1.72052 0.00002 0.00000 0.00024 0.00024 1.72077 A15 1.99285 0.00000 0.00000 0.00048 0.00048 1.99333 A16 2.04358 -0.00004 0.00000 -0.00046 -0.00046 2.04312 A17 1.28231 -0.00003 0.00000 -0.00007 -0.00007 1.28224 A18 1.91857 0.00000 0.00000 -0.00061 -0.00061 1.91796 A19 2.10604 0.00002 0.00000 -0.00023 -0.00023 2.10581 A20 1.72269 0.00000 0.00000 -0.00131 -0.00131 1.72139 A21 2.11013 0.00000 0.00000 -0.00004 -0.00004 2.11009 A22 1.57133 -0.00001 0.00000 0.00066 0.00066 1.57198 A23 1.56341 -0.00003 0.00000 0.00007 0.00007 1.56347 A24 2.04239 -0.00003 0.00000 0.00051 0.00051 2.04290 A25 1.99318 0.00000 0.00000 0.00027 0.00027 1.99345 A26 1.74472 0.00002 0.00000 -0.00054 -0.00054 1.74418 A27 1.78298 -0.00003 0.00000 -0.00181 -0.00181 1.78117 A28 2.11112 -0.00001 0.00000 0.00009 0.00009 2.11122 A29 2.12578 0.00002 0.00000 -0.00047 -0.00047 2.12531 A30 1.97849 0.00001 0.00000 0.00014 0.00014 1.97863 A31 2.10748 -0.00003 0.00000 -0.00065 -0.00065 2.10683 A32 2.06496 0.00002 0.00000 0.00045 0.00045 2.06542 A33 2.09675 0.00001 0.00000 0.00015 0.00015 2.09690 A34 1.42418 0.00003 0.00000 -0.00350 -0.00350 1.42068 D1 1.04084 -0.00002 0.00000 -0.00020 -0.00020 1.04064 D2 2.97248 -0.00003 0.00000 -0.00088 -0.00088 2.97160 D3 -0.58242 0.00005 0.00000 -0.00161 -0.00161 -0.58403 D4 -1.91860 -0.00002 0.00000 -0.00004 -0.00004 -1.91865 D5 0.01304 -0.00003 0.00000 -0.00072 -0.00072 0.01231 D6 2.74132 0.00005 0.00000 -0.00145 -0.00145 2.73987 D7 -0.00091 0.00001 0.00000 0.00110 0.00110 0.00019 D8 -2.96374 0.00001 0.00000 0.00137 0.00137 -2.96238 D9 2.96179 0.00000 0.00000 0.00092 0.00092 2.96271 D10 -0.00105 0.00001 0.00000 0.00118 0.00118 0.00013 D11 -0.90969 -0.00002 0.00000 0.00030 0.00030 -0.90939 D12 1.23503 -0.00001 0.00000 -0.00010 -0.00010 1.23494 D13 -3.05530 -0.00001 0.00000 0.00039 0.00039 -3.05492 D14 -3.08902 -0.00002 0.00000 0.00048 0.00048 -3.08854 D15 -0.94430 -0.00001 0.00000 0.00008 0.00008 -0.94422 D16 1.04855 -0.00001 0.00000 0.00057 0.00057 1.04912 D17 0.00207 -0.00001 0.00000 -0.00139 -0.00139 0.00068 D18 1.79019 -0.00001 0.00000 -0.00109 -0.00109 1.78910 D19 -0.45586 0.00001 0.00000 -0.00048 -0.00047 -0.45633 D20 -1.77806 0.00003 0.00000 -0.00103 -0.00103 -1.77909 D21 -1.78699 0.00001 0.00000 -0.00078 -0.00078 -1.78777 D22 0.00113 0.00000 0.00000 -0.00049 -0.00049 0.00065 D23 -2.24492 0.00003 0.00000 0.00013 0.00013 -2.24479 D24 2.71607 0.00004 0.00000 -0.00042 -0.00042 2.71564 D25 1.78196 -0.00004 0.00000 -0.00127 -0.00127 1.78069 D26 -2.71311 -0.00004 0.00000 -0.00097 -0.00097 -2.71408 D27 1.32402 -0.00002 0.00000 -0.00035 -0.00035 1.32367 D28 0.00182 0.00000 0.00000 -0.00091 -0.00091 0.00091 D29 0.45871 -0.00002 0.00000 -0.00133 -0.00133 0.45738 D30 2.24683 -0.00003 0.00000 -0.00103 -0.00103 2.24580 D31 0.00078 0.00000 0.00000 -0.00041 -0.00041 0.00036 D32 -1.32143 0.00002 0.00000 -0.00097 -0.00097 -1.32240 D33 0.90590 0.00003 0.00000 0.00232 0.00232 0.90822 D34 3.08580 0.00002 0.00000 0.00156 0.00156 3.08735 D35 -1.23858 0.00002 0.00000 0.00243 0.00243 -1.23614 D36 0.94132 0.00001 0.00000 0.00167 0.00167 0.94299 D37 3.05142 0.00002 0.00000 0.00217 0.00217 3.05359 D38 -1.05187 0.00001 0.00000 0.00141 0.00141 -1.05046 D39 -1.03885 0.00000 0.00000 -0.00177 -0.00177 -1.04063 D40 1.92074 0.00000 0.00000 -0.00201 -0.00201 1.91873 D41 -2.97229 0.00003 0.00000 0.00081 0.00081 -2.97147 D42 -0.01269 0.00003 0.00000 0.00057 0.00057 -0.01212 D43 0.58231 -0.00003 0.00000 0.00147 0.00147 0.58377 D44 -2.74128 -0.00004 0.00000 0.00123 0.00123 -2.74006 D45 -2.14044 0.00002 0.00000 -0.00151 -0.00151 -2.14195 D46 1.38546 -0.00004 0.00000 -0.00090 -0.00090 1.38455 D47 0.39535 -0.00001 0.00000 0.00026 0.00026 0.39561 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003969 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-1.548255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261054 -0.704282 -0.298043 2 6 0 0.389227 -1.409747 0.505689 3 6 0 -1.455218 -0.692531 -0.239633 4 6 0 -1.456897 0.689241 -0.239168 5 6 0 0.386231 1.410718 0.505346 6 6 0 1.259460 0.706880 -0.298283 7 1 0 1.840108 -1.221035 -1.062912 8 1 0 0.275547 -2.480300 0.398314 9 1 0 -1.299952 -1.244326 -1.158886 10 1 0 -1.303577 1.242076 -1.158112 11 1 0 0.270081 2.480960 0.397495 12 1 0 1.837251 1.224663 -1.063415 13 1 0 0.080648 1.040416 1.478961 14 1 0 -1.976501 1.244401 0.531713 15 1 0 -1.974148 -1.249552 0.530363 16 1 0 0.082893 -1.039742 1.479198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379764 0.000000 3 C 2.716925 2.114682 0.000000 4 C 3.054936 2.892877 1.381773 0.000000 5 C 2.425691 2.820467 2.893023 2.114699 0.000000 6 C 1.411163 2.425652 3.054712 2.717058 1.379759 7 H 1.089661 2.145036 3.437481 3.898455 3.391064 8 H 2.147179 1.081913 2.568782 3.667933 3.894064 9 H 2.755259 2.377288 1.083333 2.146903 3.558390 10 H 3.332472 3.558931 2.146929 1.083325 2.377180 11 H 3.407575 3.894034 3.667919 2.568667 1.081915 12 H 2.153747 3.391015 3.898025 3.437655 2.145014 13 H 2.755916 2.654388 2.883670 2.332239 1.085556 14 H 3.868802 3.555538 2.149050 1.082797 2.368726 15 H 3.383801 2.368926 1.082799 2.149103 3.556551 16 H 2.158514 1.085571 2.332535 2.883247 2.654272 6 7 8 9 10 6 C 0.000000 7 H 2.153756 0.000000 8 H 3.407558 2.483704 0.000000 9 H 3.331431 3.141613 2.536671 0.000000 10 H 2.755885 3.994839 4.332688 2.486405 0.000000 11 H 2.147170 4.278147 4.961263 4.331868 2.535971 12 H 1.089664 2.445700 4.278122 3.993377 3.142304 13 H 2.158574 3.830271 3.687984 3.752910 2.985113 14 H 3.383677 4.815362 4.354643 3.083765 1.818885 15 H 3.869173 4.133750 2.567743 1.818826 3.083638 16 H 2.755801 3.095642 1.811252 2.985565 3.752919 11 12 13 14 15 11 H 0.000000 12 H 2.483659 0.000000 13 H 1.811248 3.095687 0.000000 14 H 2.567922 4.133948 2.273929 0.000000 15 H 4.355564 4.815457 3.219624 2.493955 0.000000 16 H 3.687880 3.830168 2.080159 3.218096 2.275022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260445 -0.705417 -0.284903 2 6 0 0.379772 -1.410104 0.509819 3 6 0 -1.456271 -0.691159 -0.254341 4 6 0 -1.456680 0.690613 -0.253834 5 6 0 0.379385 1.410363 0.509566 6 6 0 1.260156 0.705746 -0.285099 7 1 0 1.846832 -1.222679 -1.043818 8 1 0 0.266211 -2.480548 0.401238 9 1 0 -1.292100 -1.243066 -1.171978 10 1 0 -1.293437 1.243338 -1.171135 11 1 0 0.265334 2.480716 0.400577 12 1 0 1.846238 1.223021 -1.044245 13 1 0 0.063495 1.040311 1.479982 14 1 0 -1.983646 1.246228 0.511703 15 1 0 -1.983582 -1.247726 0.510270 16 1 0 0.063816 -1.039848 1.480153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992769 3.8662158 2.4556507 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0480500333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000041 -0.000901 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860257784 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026530 0.000015094 0.000010600 2 6 0.000039293 0.000006725 0.000002688 3 6 -0.000009439 0.000053617 -0.000011250 4 6 -0.000012488 -0.000062613 -0.000001533 5 6 0.000029322 -0.000007323 -0.000016786 6 6 -0.000018110 -0.000008874 0.000018277 7 1 0.000000951 -0.000002440 0.000003265 8 1 0.000006894 -0.000001520 -0.000003216 9 1 -0.000019983 0.000003626 -0.000002072 10 1 -0.000005070 -0.000002931 0.000002646 11 1 0.000015475 0.000003952 0.000002482 12 1 0.000003583 0.000002338 0.000004885 13 1 0.000030429 0.000003870 0.000015124 14 1 -0.000039029 0.000000267 -0.000023137 15 1 -0.000007691 0.000003491 -0.000007052 16 1 0.000012393 -0.000007278 0.000005077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062613 RMS 0.000018352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049053 RMS 0.000009395 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08064 0.00134 0.00822 0.00901 0.01039 Eigenvalues --- 0.01335 0.01435 0.01568 0.01678 0.01932 Eigenvalues --- 0.02114 0.02439 0.02647 0.02905 0.03398 Eigenvalues --- 0.03505 0.04140 0.04673 0.05070 0.05521 Eigenvalues --- 0.05988 0.06223 0.06979 0.08145 0.09280 Eigenvalues --- 0.10748 0.10973 0.12153 0.21746 0.22621 Eigenvalues --- 0.24366 0.26077 0.26426 0.27097 0.27194 Eigenvalues --- 0.27309 0.27689 0.27893 0.39749 0.60215 Eigenvalues --- 0.61666 0.67966 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.54128 -0.50410 -0.22154 -0.20577 0.19541 D44 A34 D24 D26 R2 1 0.18088 -0.17753 -0.16055 0.15175 -0.14267 RFO step: Lambda0=1.361398181D-08 Lambda=-1.30797470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050147 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00003 0.00000 0.00004 0.00005 2.60742 R2 2.66671 -0.00002 0.00000 -0.00013 -0.00013 2.66658 R3 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R4 3.99617 0.00003 0.00000 -0.00002 -0.00002 3.99615 R5 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R6 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R7 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 4.40785 0.00002 0.00000 0.00032 0.00032 4.40817 R11 3.99620 0.00003 0.00000 0.00022 0.00022 3.99642 R12 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R13 4.40729 0.00001 0.00000 0.00044 0.00044 4.40773 R14 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 R15 2.60737 -0.00003 0.00000 0.00002 0.00002 2.60739 R16 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R17 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R18 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R19 4.29710 0.00002 0.00000 0.00174 0.00174 4.29885 A1 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A2 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A3 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A4 1.74406 0.00000 0.00000 0.00004 0.00004 1.74410 A5 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A6 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A7 1.78132 0.00000 0.00000 -0.00002 -0.00002 1.78130 A8 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A9 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A10 1.57211 0.00001 0.00000 -0.00017 -0.00017 1.57194 A11 1.56369 0.00000 0.00000 0.00039 0.00039 1.56409 A12 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A13 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11011 A14 1.72077 0.00000 0.00000 0.00045 0.00045 1.72122 A15 1.99333 0.00000 0.00000 -0.00002 -0.00002 1.99331 A16 2.04312 0.00000 0.00000 -0.00030 -0.00030 2.04282 A17 1.28224 0.00000 0.00000 0.00008 0.00008 1.28232 A18 1.91796 0.00000 0.00000 -0.00005 -0.00005 1.91791 A19 2.10581 0.00000 0.00000 -0.00008 -0.00008 2.10573 A20 1.72139 0.00000 0.00000 -0.00037 -0.00037 1.72101 A21 2.11009 0.00000 0.00000 0.00008 0.00008 2.11017 A22 1.57198 0.00000 0.00000 0.00006 0.00006 1.57205 A23 1.56347 0.00001 0.00000 0.00026 0.00026 1.56373 A24 2.04290 0.00000 0.00000 0.00012 0.00012 2.04302 A25 1.99345 0.00000 0.00000 -0.00011 -0.00011 1.99334 A26 1.74418 0.00000 0.00000 -0.00017 -0.00017 1.74401 A27 1.78117 0.00001 0.00000 0.00036 0.00036 1.78153 A28 2.11122 0.00000 0.00000 -0.00005 -0.00005 2.11117 A29 2.12531 0.00000 0.00000 -0.00004 -0.00004 2.12526 A30 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97860 A31 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A32 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A33 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A34 1.42068 0.00001 0.00000 -0.00045 -0.00045 1.42023 D1 1.04064 0.00000 0.00000 0.00014 0.00014 1.04078 D2 2.97160 0.00000 0.00000 0.00010 0.00010 2.97170 D3 -0.58403 0.00000 0.00000 -0.00011 -0.00011 -0.58414 D4 -1.91865 0.00000 0.00000 0.00006 0.00006 -1.91859 D5 0.01231 0.00000 0.00000 0.00002 0.00002 0.01233 D6 2.73987 0.00000 0.00000 -0.00019 -0.00019 2.73968 D7 0.00019 0.00000 0.00000 -0.00040 -0.00040 -0.00021 D8 -2.96238 0.00000 0.00000 -0.00043 -0.00043 -2.96281 D9 2.96271 0.00000 0.00000 -0.00033 -0.00033 2.96237 D10 0.00013 0.00000 0.00000 -0.00037 -0.00037 -0.00024 D11 -0.90939 0.00001 0.00000 0.00086 0.00086 -0.90853 D12 1.23494 0.00000 0.00000 0.00077 0.00077 1.23570 D13 -3.05492 0.00000 0.00000 0.00074 0.00074 -3.05417 D14 -3.08854 0.00001 0.00000 0.00096 0.00096 -3.08758 D15 -0.94422 0.00000 0.00000 0.00087 0.00087 -0.94335 D16 1.04912 0.00000 0.00000 0.00085 0.00085 1.04996 D17 0.00068 0.00000 0.00000 -0.00101 -0.00101 -0.00032 D18 1.78910 0.00000 0.00000 -0.00100 -0.00100 1.78810 D19 -0.45633 0.00000 0.00000 -0.00077 -0.00077 -0.45711 D20 -1.77909 -0.00001 0.00000 -0.00134 -0.00134 -1.78043 D21 -1.78777 0.00000 0.00000 -0.00082 -0.00082 -1.78859 D22 0.00065 0.00000 0.00000 -0.00081 -0.00081 -0.00017 D23 -2.24479 0.00000 0.00000 -0.00059 -0.00059 -2.24537 D24 2.71564 -0.00001 0.00000 -0.00115 -0.00115 2.71449 D25 1.78069 0.00001 0.00000 -0.00050 -0.00050 1.78019 D26 -2.71408 0.00001 0.00000 -0.00049 -0.00049 -2.71457 D27 1.32367 0.00001 0.00000 -0.00026 -0.00026 1.32341 D28 0.00091 0.00000 0.00000 -0.00083 -0.00083 0.00008 D29 0.45738 0.00000 0.00000 -0.00084 -0.00084 0.45653 D30 2.24580 0.00000 0.00000 -0.00084 -0.00084 2.24496 D31 0.00036 0.00000 0.00000 -0.00061 -0.00061 -0.00025 D32 -1.32240 -0.00001 0.00000 -0.00118 -0.00118 -1.32357 D33 0.90822 0.00000 0.00000 0.00082 0.00082 0.90905 D34 3.08735 0.00000 0.00000 0.00084 0.00084 3.08819 D35 -1.23614 0.00000 0.00000 0.00090 0.00090 -1.23524 D36 0.94299 0.00000 0.00000 0.00091 0.00091 0.94390 D37 3.05359 0.00000 0.00000 0.00101 0.00101 3.05460 D38 -1.05046 0.00000 0.00000 0.00102 0.00102 -1.04944 D39 -1.04063 0.00000 0.00000 0.00010 0.00010 -1.04053 D40 1.91873 0.00001 0.00000 0.00014 0.00014 1.91887 D41 -2.97147 -0.00001 0.00000 -0.00020 -0.00020 -2.97168 D42 -0.01212 0.00000 0.00000 -0.00016 -0.00016 -0.01228 D43 0.58377 0.00000 0.00000 0.00014 0.00014 0.58392 D44 -2.74006 0.00000 0.00000 0.00019 0.00019 -2.73987 D45 -2.14195 0.00000 0.00000 -0.00006 -0.00006 -2.14201 D46 1.38455 0.00001 0.00000 0.00026 0.00026 1.38482 D47 0.39561 0.00000 0.00000 0.00018 0.00018 0.39580 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-5.859212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260955 -0.704084 -0.298243 2 6 0 0.389320 -1.409803 0.505517 3 6 0 -1.455350 -0.692592 -0.239219 4 6 0 -1.456817 0.689180 -0.239502 5 6 0 0.386190 1.410719 0.505575 6 6 0 1.259473 0.707010 -0.298126 7 1 0 1.839813 -1.220699 -1.063364 8 1 0 0.275737 -2.480342 0.397813 9 1 0 -1.300472 -1.244879 -1.158239 10 1 0 -1.302960 1.241416 -1.158718 11 1 0 0.270310 2.481028 0.398069 12 1 0 1.837420 1.224985 -1.063017 13 1 0 0.080584 1.040220 1.479100 14 1 0 -1.976945 1.244906 0.530613 15 1 0 -1.974378 -1.249055 0.531108 16 1 0 0.083325 -1.040171 1.479259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379788 0.000000 3 C 2.716970 2.114671 0.000000 4 C 3.054655 2.892923 1.381772 0.000000 5 C 2.425639 2.820524 2.893079 2.114813 0.000000 6 C 1.411095 2.425676 3.054934 2.716982 1.379770 7 H 1.089669 2.145012 3.437472 3.897968 3.391010 8 H 2.147147 1.081922 2.568759 3.667940 3.894120 9 H 2.755532 2.377116 1.083331 2.146883 3.558835 10 H 3.331523 3.558434 2.146879 1.083326 2.377344 11 H 3.407516 3.894133 3.668229 2.569083 1.081918 12 H 2.153718 3.391077 3.898471 3.437625 2.145005 13 H 2.755870 2.654392 2.883462 2.332472 1.085549 14 H 3.869051 3.556307 2.149093 1.082794 2.369077 15 H 3.384109 2.369296 1.082795 2.149061 3.556309 16 H 2.158536 1.085557 2.332702 2.883891 2.654552 6 7 8 9 10 6 C 0.000000 7 H 2.153705 0.000000 8 H 3.407533 2.483560 0.000000 9 H 3.332114 3.141811 2.536159 0.000000 10 H 2.755408 3.993511 4.332039 2.486297 0.000000 11 H 2.147154 4.278073 4.961373 4.332648 2.536810 12 H 1.089669 2.445686 4.278122 3.994454 3.141881 13 H 2.158551 3.830244 3.688038 3.752939 2.985424 14 H 3.383865 4.815351 4.355420 3.083645 1.818820 15 H 3.869317 4.134150 2.568434 1.818808 3.083628 16 H 2.755914 3.095605 1.811253 2.985497 3.753178 11 12 13 14 15 11 H 0.000000 12 H 2.483596 0.000000 13 H 1.811229 3.095637 0.000000 14 H 2.568214 4.133936 2.274851 0.000000 15 H 4.355439 4.815798 3.219059 2.493962 0.000000 16 H 3.688194 3.830267 2.080393 3.219660 2.275250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259583 -0.706622 -0.285101 2 6 0 0.378341 -1.410572 0.509683 3 6 0 -1.457155 -0.689654 -0.253901 4 6 0 -1.455834 0.692118 -0.254188 5 6 0 0.380896 1.409950 0.509732 6 6 0 1.260945 0.704472 -0.284988 7 1 0 1.845204 -1.224412 -1.044258 8 1 0 0.263710 -2.480882 0.400813 9 1 0 -1.293986 -1.242264 -1.171290 10 1 0 -1.291458 1.244032 -1.171775 11 1 0 0.268282 2.480489 0.401054 12 1 0 1.847738 1.221272 -1.043916 13 1 0 0.064589 1.040081 1.480073 14 1 0 -1.982700 1.248901 0.510565 15 1 0 -1.985166 -1.245060 0.511066 16 1 0 0.063135 -1.040312 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991875 3.8661307 2.4556085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470309187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000012 0.000535 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860197398 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019886 -0.000036509 0.000015346 2 6 0.000027491 0.000010874 -0.000011683 3 6 -0.000000912 0.000038596 -0.000008127 4 6 -0.000005284 -0.000031546 -0.000004683 5 6 0.000022587 -0.000009402 -0.000005672 6 6 -0.000020143 0.000029329 0.000011599 7 1 0.000003233 -0.000001799 0.000003295 8 1 0.000000654 0.000000793 -0.000000420 9 1 -0.000008138 -0.000000001 -0.000000965 10 1 -0.000006420 0.000002133 0.000000418 11 1 -0.000001074 -0.000002206 -0.000004919 12 1 0.000000582 0.000001137 0.000000941 13 1 0.000015741 0.000002413 0.000012398 14 1 -0.000011595 -0.000001928 -0.000007604 15 1 -0.000001178 -0.000001278 -0.000002597 16 1 0.000004343 -0.000000607 0.000002675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038596 RMS 0.000013243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032266 RMS 0.000005940 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08168 0.00189 0.00809 0.00912 0.01044 Eigenvalues --- 0.01330 0.01410 0.01585 0.01674 0.01911 Eigenvalues --- 0.02115 0.02448 0.02647 0.02917 0.03402 Eigenvalues --- 0.03531 0.04146 0.04665 0.05067 0.05516 Eigenvalues --- 0.05988 0.06214 0.06966 0.08142 0.09241 Eigenvalues --- 0.10755 0.10972 0.12152 0.21745 0.22622 Eigenvalues --- 0.24366 0.26077 0.26427 0.27097 0.27195 Eigenvalues --- 0.27310 0.27689 0.27893 0.39883 0.60215 Eigenvalues --- 0.61672 0.67970 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.54258 -0.50961 -0.21844 -0.20189 0.19370 D44 A34 D26 D24 R2 1 0.17888 -0.17514 0.15644 -0.15082 -0.14101 RFO step: Lambda0=4.734400878D-09 Lambda=-2.48990890D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00002 -0.00002 2.60740 R2 2.66658 0.00002 0.00000 0.00002 0.00002 2.66660 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R4 3.99615 0.00001 0.00000 0.00007 0.00007 3.99621 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 4.40817 0.00001 0.00000 0.00005 0.00005 4.40822 R11 3.99642 0.00001 0.00000 -0.00012 -0.00012 3.99630 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R13 4.40773 0.00001 0.00000 0.00045 0.00045 4.40818 R14 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R17 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29885 0.00001 0.00000 0.00072 0.00072 4.29957 A1 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 1.74410 0.00000 0.00000 -0.00003 -0.00003 1.74407 A5 2.11113 0.00000 0.00000 0.00000 0.00000 2.11112 A6 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12518 A7 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A8 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A9 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A10 1.57194 0.00000 0.00000 0.00008 0.00008 1.57202 A11 1.56409 0.00000 0.00000 -0.00009 -0.00009 1.56400 A12 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A13 2.11011 0.00000 0.00000 0.00000 0.00000 2.11012 A14 1.72122 0.00000 0.00000 0.00006 0.00006 1.72127 A15 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 A16 2.04282 0.00000 0.00000 0.00006 0.00006 2.04288 A17 1.28232 0.00000 0.00000 -0.00009 -0.00009 1.28223 A18 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A19 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A20 1.72101 0.00000 0.00000 -0.00005 -0.00005 1.72096 A21 2.11017 0.00000 0.00000 -0.00002 -0.00002 2.11015 A22 1.57205 0.00000 0.00000 0.00007 0.00007 1.57212 A23 1.56373 0.00000 0.00000 0.00011 0.00011 1.56385 A24 2.04302 0.00000 0.00000 0.00004 0.00004 2.04305 A25 1.99334 0.00000 0.00000 -0.00004 -0.00004 1.99330 A26 1.74401 0.00000 0.00000 -0.00004 -0.00004 1.74396 A27 1.78153 0.00000 0.00000 -0.00017 -0.00017 1.78135 A28 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A29 2.12526 0.00000 0.00000 -0.00002 -0.00002 2.12524 A30 1.97860 0.00000 0.00000 0.00000 0.00000 1.97861 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A33 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A34 1.42023 0.00000 0.00000 -0.00028 -0.00028 1.41995 D1 1.04078 0.00000 0.00000 -0.00012 -0.00012 1.04066 D2 2.97170 0.00000 0.00000 -0.00006 -0.00006 2.97164 D3 -0.58414 0.00000 0.00000 -0.00010 -0.00010 -0.58423 D4 -1.91859 0.00000 0.00000 -0.00015 -0.00015 -1.91874 D5 0.01233 0.00000 0.00000 -0.00009 -0.00009 0.01224 D6 2.73968 0.00000 0.00000 -0.00013 -0.00013 2.73955 D7 -0.00021 0.00000 0.00000 0.00015 0.00015 -0.00006 D8 -2.96281 0.00000 0.00000 0.00014 0.00014 -2.96267 D9 2.96237 0.00000 0.00000 0.00019 0.00019 2.96256 D10 -0.00024 0.00000 0.00000 0.00018 0.00018 -0.00006 D11 -0.90853 0.00000 0.00000 0.00003 0.00003 -0.90850 D12 1.23570 0.00000 0.00000 0.00008 0.00008 1.23578 D13 -3.05417 0.00000 0.00000 0.00005 0.00005 -3.05412 D14 -3.08758 0.00000 0.00000 0.00002 0.00002 -3.08757 D15 -0.94335 0.00000 0.00000 0.00007 0.00007 -0.94328 D16 1.04996 0.00000 0.00000 0.00004 0.00004 1.05000 D17 -0.00032 0.00000 0.00000 -0.00005 -0.00005 -0.00037 D18 1.78810 0.00000 0.00000 0.00001 0.00001 1.78811 D19 -0.45711 0.00000 0.00000 0.00000 0.00000 -0.45710 D20 -1.78043 0.00000 0.00000 -0.00015 -0.00015 -1.78058 D21 -1.78859 0.00000 0.00000 -0.00019 -0.00019 -1.78878 D22 -0.00017 0.00000 0.00000 -0.00013 -0.00013 -0.00029 D23 -2.24537 0.00000 0.00000 -0.00013 -0.00013 -2.24551 D24 2.71449 0.00000 0.00000 -0.00029 -0.00029 2.71420 D25 1.78019 0.00000 0.00000 -0.00012 -0.00012 1.78007 D26 -2.71457 0.00000 0.00000 -0.00006 -0.00006 -2.71463 D27 1.32341 0.00000 0.00000 -0.00007 -0.00007 1.32334 D28 0.00008 0.00000 0.00000 -0.00022 -0.00022 -0.00014 D29 0.45653 0.00000 0.00000 -0.00005 -0.00005 0.45648 D30 2.24496 0.00000 0.00000 0.00001 0.00001 2.24497 D31 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D32 -1.32357 0.00000 0.00000 -0.00015 -0.00015 -1.32373 D33 0.90905 0.00000 0.00000 0.00009 0.00009 0.90914 D34 3.08819 0.00000 0.00000 0.00000 0.00000 3.08819 D35 -1.23524 0.00000 0.00000 0.00006 0.00006 -1.23518 D36 0.94390 0.00000 0.00000 -0.00003 -0.00003 0.94388 D37 3.05460 0.00000 0.00000 0.00011 0.00011 3.05471 D38 -1.04944 0.00000 0.00000 0.00002 0.00002 -1.04942 D39 -1.04053 0.00000 0.00000 -0.00018 -0.00018 -1.04071 D40 1.91887 0.00000 0.00000 -0.00017 -0.00017 1.91870 D41 -2.97168 0.00000 0.00000 0.00007 0.00007 -2.97161 D42 -0.01228 0.00000 0.00000 0.00008 0.00008 -0.01220 D43 0.58392 0.00000 0.00000 0.00014 0.00014 0.58406 D44 -2.73987 0.00000 0.00000 0.00015 0.00015 -2.73972 D45 -2.14201 0.00000 0.00000 -0.00011 -0.00011 -2.14212 D46 1.38482 0.00000 0.00000 -0.00003 -0.00003 1.38478 D47 0.39580 0.00000 0.00000 -0.00003 -0.00003 0.39577 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.008235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3327 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3325 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7143 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1402 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9296 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9586 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7649 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0611 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.367 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8865 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0655 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.6157 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.6494 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9006 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6185 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2083 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.045 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4713 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.8882 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.6494 -DE/DX = 0.0 ! ! A20 A(3,4,13) 98.6067 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.9038 -DE/DX = 0.0 ! ! A22 A(5,4,10) 90.0717 -DE/DX = 0.0 ! ! A23 A(5,4,14) 89.5953 -DE/DX = 0.0 ! ! A24 A(10,4,13) 117.0563 -DE/DX = 0.0 ! ! A25 A(10,4,14) 114.2101 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9242 -DE/DX = 0.0 ! ! A27 A(4,5,11) 102.074 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.9611 -DE/DX = 0.0 ! ! A29 A(6,5,13) 121.7686 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3656 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3421 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1411 -DE/DX = 0.0 ! ! A34 A(5,13,14) 81.3731 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6324 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2658 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4687 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9269 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7065 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.972 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7567 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7314 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0135 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0551 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.8005 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9911 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9055 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0499 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1585 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0184 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.4506 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -26.1902 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -102.0112 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) -102.4786 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -0.0095 -DE/DX = 0.0 ! ! D23 D(9,3,4,13) -128.6504 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 155.5287 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 101.9975 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -155.5335 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 75.8257 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 0.0047 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 26.1575 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 128.6266 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) -0.0143 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -75.8352 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.0846 -DE/DX = 0.0 ! ! D34 D(3,4,5,11) 176.9404 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -70.7741 -DE/DX = 0.0 ! ! D36 D(10,4,5,11) 54.0817 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 175.0157 -DE/DX = 0.0 ! ! D38 D(14,4,5,11) -60.1285 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.6179 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) 109.9431 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -170.2645 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.7035 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 33.4561 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) -156.9829 -DE/DX = 0.0 ! ! D45 D(6,5,13,14) -122.7281 -DE/DX = 0.0 ! ! D46 D(11,5,13,14) 79.3441 -DE/DX = 0.0 ! ! D47 D(14,5,13,4) 22.6775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260955 -0.704084 -0.298243 2 6 0 0.389320 -1.409803 0.505517 3 6 0 -1.455350 -0.692592 -0.239219 4 6 0 -1.456817 0.689180 -0.239502 5 6 0 0.386190 1.410719 0.505575 6 6 0 1.259473 0.707010 -0.298126 7 1 0 1.839813 -1.220699 -1.063364 8 1 0 0.275737 -2.480342 0.397813 9 1 0 -1.300472 -1.244879 -1.158239 10 1 0 -1.302960 1.241416 -1.158718 11 1 0 0.270310 2.481028 0.398069 12 1 0 1.837420 1.224985 -1.063017 13 1 0 0.080584 1.040220 1.479100 14 1 0 -1.976945 1.244906 0.530613 15 1 0 -1.974378 -1.249055 0.531108 16 1 0 0.083325 -1.040171 1.479259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379788 0.000000 3 C 2.716970 2.114671 0.000000 4 C 3.054655 2.892923 1.381772 0.000000 5 C 2.425639 2.820524 2.893079 2.114813 0.000000 6 C 1.411095 2.425676 3.054934 2.716982 1.379770 7 H 1.089669 2.145012 3.437472 3.897968 3.391010 8 H 2.147147 1.081922 2.568759 3.667940 3.894120 9 H 2.755532 2.377116 1.083331 2.146883 3.558835 10 H 3.331523 3.558434 2.146879 1.083326 2.377344 11 H 3.407516 3.894133 3.668229 2.569083 1.081918 12 H 2.153718 3.391077 3.898471 3.437625 2.145005 13 H 2.755870 2.654392 2.883462 2.332472 1.085549 14 H 3.869051 3.556307 2.149093 1.082794 2.369077 15 H 3.384109 2.369296 1.082795 2.149061 3.556309 16 H 2.158536 1.085557 2.332702 2.883891 2.654552 6 7 8 9 10 6 C 0.000000 7 H 2.153705 0.000000 8 H 3.407533 2.483560 0.000000 9 H 3.332114 3.141811 2.536159 0.000000 10 H 2.755408 3.993511 4.332039 2.486297 0.000000 11 H 2.147154 4.278073 4.961373 4.332648 2.536810 12 H 1.089669 2.445686 4.278122 3.994454 3.141881 13 H 2.158551 3.830244 3.688038 3.752939 2.985424 14 H 3.383865 4.815351 4.355420 3.083645 1.818820 15 H 3.869317 4.134150 2.568434 1.818808 3.083628 16 H 2.755914 3.095605 1.811253 2.985497 3.753178 11 12 13 14 15 11 H 0.000000 12 H 2.483596 0.000000 13 H 1.811229 3.095637 0.000000 14 H 2.568214 4.133936 2.274851 0.000000 15 H 4.355439 4.815798 3.219059 2.493962 0.000000 16 H 3.688194 3.830267 2.080393 3.219660 2.275250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259583 -0.706622 -0.285101 2 6 0 0.378341 -1.410572 0.509683 3 6 0 -1.457155 -0.689654 -0.253901 4 6 0 -1.455834 0.692118 -0.254188 5 6 0 0.380896 1.409950 0.509732 6 6 0 1.260945 0.704472 -0.284988 7 1 0 1.845204 -1.224412 -1.044258 8 1 0 0.263710 -2.480882 0.400813 9 1 0 -1.293986 -1.242264 -1.171290 10 1 0 -1.291458 1.244032 -1.171775 11 1 0 0.268282 2.480489 0.401054 12 1 0 1.847738 1.221272 -1.043916 13 1 0 0.064589 1.040081 1.480073 14 1 0 -1.982700 1.248901 0.510565 15 1 0 -1.985166 -1.245060 0.511066 16 1 0 0.063135 -1.040312 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991875 3.8661307 2.4556085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153934 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153865 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856137 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153934 2 C -0.268421 3 C -0.280351 4 C -0.280322 5 C -0.268489 6 C -0.153865 7 H 0.137506 8 H 0.134660 9 H 0.143865 10 H 0.143863 11 H 0.134665 12 H 0.137502 13 H 0.149214 14 H 0.137453 15 H 0.137451 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016428 2 C 0.015441 3 C 0.000964 4 C 0.000994 5 C 0.015391 6 C -0.016363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470309187D+02 E-N=-2.461439926784D+02 KE=-2.102705351006D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|DR1615|28-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,1.2609545841,-0.7040838891,-0.2982426955| C,0.3893203049,-1.40980305,0.5055169719|C,-1.4553502037,-0.692591797,- 0.2392193266|C,-1.4568173247,0.689179651,-0.2395023854|C,0.3861902342, 1.4107188861,0.505574673|C,1.2594733726,0.7070099277,-0.2981257348|H,1 .8398131703,-1.2206991224,-1.0633637207|H,0.2757372227,-2.4803419958,0 .3978133891|H,-1.3004715487,-1.2448794308,-1.1582390473|H,-1.302960028 3,1.2414161701,-1.1587180293|H,0.2703104921,2.4810280041,0.3980691903| H,1.8374199051,1.2249853192,-1.063017035|H,0.0805840228,1.0402203622,1 .4791000867|H,-1.9769446482,1.2449058336,0.5306130592|H,-1.974378064,- 1.2490549406,0.5311080315|H,0.0833245086,-1.0401709282,1.4792585731||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.620e-009|RMSF=1. 324e-005|Dipole=-0.2085348,-0.0002632,0.0602751|PG=C01 [X(C6H10)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 09:06:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2609545841,-0.7040838891,-0.2982426955 C,0,0.3893203049,-1.40980305,0.5055169719 C,0,-1.4553502037,-0.692591797,-0.2392193266 C,0,-1.4568173247,0.689179651,-0.2395023854 C,0,0.3861902342,1.4107188861,0.505574673 C,0,1.2594733726,0.7070099277,-0.2981257348 H,0,1.8398131703,-1.2206991224,-1.0633637207 H,0,0.2757372227,-2.4803419958,0.3978133891 H,0,-1.3004715487,-1.2448794308,-1.1582390473 H,0,-1.3029600283,1.2414161701,-1.1587180293 H,0,0.2703104921,2.4810280041,0.3980691903 H,0,1.8374199051,1.2249853192,-1.063017035 H,0,0.0805840228,1.0402203622,1.4791000867 H,0,-1.9769446482,1.2449058336,0.5306130592 H,0,-1.974378064,-1.2490549406,0.5311080315 H,0,0.0833245086,-1.0401709282,1.4792585731 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3327 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3325 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.2749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7143 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1402 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.341 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9296 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9586 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.7649 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0611 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.367 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8865 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 90.0655 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 89.6157 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.6494 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 120.9006 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.6185 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.2083 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 117.045 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 73.4713 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8882 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 120.6494 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 98.6067 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 120.9038 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 90.0717 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 89.5953 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 117.0563 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 114.2101 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 99.9242 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 102.074 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.9611 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 121.7686 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.3656 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7126 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.3421 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.1411 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 81.3731 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6324 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2658 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -33.4687 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9269 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.7065 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 156.972 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0118 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7567 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.7314 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0135 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0551 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.8005 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.9911 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9055 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.0499 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 60.1585 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0184 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 102.4506 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -26.1902 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -102.0112 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) -102.4786 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) -0.0095 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,13) -128.6504 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 155.5287 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 101.9975 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -155.5335 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 75.8257 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0047 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 26.1575 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 128.6266 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) -0.0143 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -75.8352 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 52.0846 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,11) 176.9404 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -70.7741 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,11) 54.0817 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 175.0157 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,11) -60.1285 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -59.6179 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 109.9431 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -170.2645 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -0.7035 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 33.4561 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) -156.9829 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,14) -122.7281 calculate D2E/DX2 analytically ! ! D46 D(11,5,13,14) 79.3441 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,4) 22.6775 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260955 -0.704084 -0.298243 2 6 0 0.389320 -1.409803 0.505517 3 6 0 -1.455350 -0.692592 -0.239219 4 6 0 -1.456817 0.689180 -0.239502 5 6 0 0.386190 1.410719 0.505575 6 6 0 1.259473 0.707010 -0.298126 7 1 0 1.839813 -1.220699 -1.063364 8 1 0 0.275737 -2.480342 0.397813 9 1 0 -1.300472 -1.244879 -1.158239 10 1 0 -1.302960 1.241416 -1.158718 11 1 0 0.270310 2.481028 0.398069 12 1 0 1.837420 1.224985 -1.063017 13 1 0 0.080584 1.040220 1.479100 14 1 0 -1.976945 1.244906 0.530613 15 1 0 -1.974378 -1.249055 0.531108 16 1 0 0.083325 -1.040171 1.479259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379788 0.000000 3 C 2.716970 2.114671 0.000000 4 C 3.054655 2.892923 1.381772 0.000000 5 C 2.425639 2.820524 2.893079 2.114813 0.000000 6 C 1.411095 2.425676 3.054934 2.716982 1.379770 7 H 1.089669 2.145012 3.437472 3.897968 3.391010 8 H 2.147147 1.081922 2.568759 3.667940 3.894120 9 H 2.755532 2.377116 1.083331 2.146883 3.558835 10 H 3.331523 3.558434 2.146879 1.083326 2.377344 11 H 3.407516 3.894133 3.668229 2.569083 1.081918 12 H 2.153718 3.391077 3.898471 3.437625 2.145005 13 H 2.755870 2.654392 2.883462 2.332472 1.085549 14 H 3.869051 3.556307 2.149093 1.082794 2.369077 15 H 3.384109 2.369296 1.082795 2.149061 3.556309 16 H 2.158536 1.085557 2.332702 2.883891 2.654552 6 7 8 9 10 6 C 0.000000 7 H 2.153705 0.000000 8 H 3.407533 2.483560 0.000000 9 H 3.332114 3.141811 2.536159 0.000000 10 H 2.755408 3.993511 4.332039 2.486297 0.000000 11 H 2.147154 4.278073 4.961373 4.332648 2.536810 12 H 1.089669 2.445686 4.278122 3.994454 3.141881 13 H 2.158551 3.830244 3.688038 3.752939 2.985424 14 H 3.383865 4.815351 4.355420 3.083645 1.818820 15 H 3.869317 4.134150 2.568434 1.818808 3.083628 16 H 2.755914 3.095605 1.811253 2.985497 3.753178 11 12 13 14 15 11 H 0.000000 12 H 2.483596 0.000000 13 H 1.811229 3.095637 0.000000 14 H 2.568214 4.133936 2.274851 0.000000 15 H 4.355439 4.815798 3.219059 2.493962 0.000000 16 H 3.688194 3.830267 2.080393 3.219660 2.275250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259583 -0.706622 -0.285101 2 6 0 0.378341 -1.410572 0.509683 3 6 0 -1.457155 -0.689654 -0.253901 4 6 0 -1.455834 0.692118 -0.254188 5 6 0 0.380896 1.409950 0.509732 6 6 0 1.260945 0.704472 -0.284988 7 1 0 1.845204 -1.224412 -1.044258 8 1 0 0.263710 -2.480882 0.400813 9 1 0 -1.293986 -1.242264 -1.171290 10 1 0 -1.291458 1.244032 -1.171775 11 1 0 0.268282 2.480489 0.401054 12 1 0 1.847738 1.221272 -1.043916 13 1 0 0.064589 1.040081 1.480073 14 1 0 -1.982700 1.248901 0.510565 15 1 0 -1.985166 -1.245060 0.511066 16 1 0 0.063135 -1.040312 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991875 3.8661307 2.4556085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470309187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\ch_TS_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860197398 A.U. after 2 cycles NFock= 1 Conv=0.30D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.14D-08 Max=2.97D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.51D-09 Max=7.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153934 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153865 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856137 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153934 2 C -0.268421 3 C -0.280351 4 C -0.280321 5 C -0.268489 6 C -0.153865 7 H 0.137506 8 H 0.134660 9 H 0.143865 10 H 0.143863 11 H 0.134665 12 H 0.137502 13 H 0.149214 14 H 0.137453 15 H 0.137451 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016428 2 C 0.015442 3 C 0.000964 4 C 0.000994 5 C 0.015391 6 C -0.016363 APT charges: 1 1 C -0.194465 2 C -0.219692 3 C -0.303810 4 C -0.303732 5 C -0.219842 6 C -0.194262 7 H 0.154279 8 H 0.154937 9 H 0.135726 10 H 0.135704 11 H 0.154944 12 H 0.154275 13 H 0.122230 14 H 0.150703 15 H 0.150706 16 H 0.122224 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040185 2 C 0.057469 3 C -0.017378 4 C -0.017325 5 C 0.057332 6 C -0.039987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470309187D+02 E-N=-2.461439926840D+02 KE=-2.102705350844D+01 Exact polarizability: 62.760 0.006 67.157 -6.717 0.007 33.557 Approx polarizability: 52.477 0.008 60.151 -7.645 0.007 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5590 -3.2321 -1.3077 -0.1449 -0.0061 2.2273 Low frequencies --- 5.0218 145.1049 200.5344 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5145014 4.9016366 3.6315419 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.5590 145.1048 200.5344 Red. masses -- 6.8312 2.0456 4.7248 Frc consts -- 3.6214 0.0254 0.1119 IR Inten -- 15.7392 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 3 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.01 0.21 -0.09 4 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 6 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 9 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 10 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 11 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 12 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 13 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 16 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3373 355.0725 406.8774 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 8 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 9 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 10 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 11 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 12 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 13 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 16 1 0.13 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.5118 592.4214 662.0164 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5601 3.2314 5.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 3 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 6 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 8 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 9 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.07 0.08 10 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 11 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 12 1 -0.25 -0.07 -0.22 0.22 0.04 -0.08 0.03 0.00 0.01 13 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 14 1 -0.29 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 15 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9460 796.7936 863.1690 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7825 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 4 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 8 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 9 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 10 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 11 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 12 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 13 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 14 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 898.0112 924.2168 927.0634 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.8765 26.7947 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 0.24 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 10 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 11 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 12 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 13 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 14 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6890 973.5438 1035.6149 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4548 2.0750 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 2 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 8 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 9 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 10 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 11 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 12 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 13 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 14 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8381 1092.3029 1092.6810 Red. masses -- 1.4826 1.2134 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1523 111.4022 2.1109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.02 0.00 2 6 0.01 0.10 0.04 0.06 -0.02 0.05 0.06 -0.03 0.04 3 6 0.03 0.00 0.01 0.04 -0.01 0.02 0.09 -0.01 0.02 4 6 -0.03 0.00 -0.01 0.05 0.01 0.02 -0.09 -0.01 -0.02 5 6 -0.01 0.10 -0.04 0.06 0.02 0.05 -0.06 -0.03 -0.03 6 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.02 0.00 7 1 0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 8 1 0.39 0.05 -0.28 -0.24 0.04 -0.15 -0.33 0.03 -0.10 9 1 -0.20 0.04 -0.05 -0.35 0.08 -0.11 -0.36 0.01 -0.07 10 1 0.20 0.04 0.05 -0.37 -0.08 -0.11 0.33 0.01 0.07 11 1 -0.39 0.05 0.28 -0.26 -0.04 -0.15 0.31 0.03 0.09 12 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.08 0.04 13 1 0.15 -0.31 -0.10 -0.34 -0.06 -0.12 0.31 0.13 0.15 14 1 0.13 0.02 0.08 -0.31 -0.08 -0.16 0.25 0.09 0.13 15 1 -0.13 0.02 -0.08 -0.30 0.07 -0.15 -0.27 0.09 -0.14 16 1 -0.15 -0.31 0.10 -0.32 0.05 -0.11 -0.33 0.14 -0.15 22 23 24 A A A Frequencies -- 1132.4286 1176.4514 1247.8486 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3243 3.2345 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 3 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 10 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 11 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 12 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 13 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 15 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0771 1306.1322 1324.1652 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1910 0.3229 23.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 9 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 10 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 11 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 12 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 13 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 14 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2320 1388.7047 1443.9643 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6784 15.5369 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 -0.05 -0.21 0.04 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 7 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 1 -0.26 0.01 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 10 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 11 1 0.26 0.00 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 12 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 13 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 14 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 15 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.8662 1609.6738 2704.6838 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6008 10.7589 4.6859 IR Inten -- 1.6019 0.1673 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 2 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 3 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 4 6 -0.01 -0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 5 6 -0.12 0.15 0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 8 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 9 1 -0.08 0.00 0.19 0.00 -0.02 0.01 -0.06 0.26 0.39 10 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 11 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 12 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 13 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 14 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 15 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 16 1 -0.11 0.14 0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7074 2711.7486 2735.8093 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4363 10.0221 86.9671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.09 0.08 0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 8 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 9 1 0.00 0.02 0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 10 1 0.00 -0.02 0.02 -0.02 -0.07 0.10 0.06 0.27 -0.39 11 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 12 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 13 1 0.18 0.16 -0.53 -0.17 -0.16 0.49 0.01 0.01 -0.03 14 1 -0.03 0.03 0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 15 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 16 1 0.18 -0.16 -0.53 0.16 -0.16 -0.49 0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0794 2758.4277 2762.5905 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8997 90.7256 28.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 8 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 9 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 10 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 11 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 12 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 13 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7502 2771.6693 2774.1288 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1168 24.7818 140.9779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 8 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 10 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 0.07 0.22 -0.37 11 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 12 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 13 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 14 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24421 466.80812 734.94664 X 0.99964 0.00040 -0.02686 Y -0.00040 1.00000 0.00003 Z 0.02686 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39919 3.86613 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.52 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.91 1292.04 1329.74 1333.84 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128986D-45 -45.889457 -105.664379 Total V=0 0.356931D+14 13.552584 31.205978 Vib (Bot) 0.328610D-58 -58.483319 -134.662819 Vib (Bot) 1 0.139934D+01 0.145923 0.336001 Vib (Bot) 2 0.994117D+00 -0.002563 -0.005901 Vib (Bot) 3 0.708792D+00 -0.149481 -0.344193 Vib (Bot) 4 0.517892D+00 -0.285761 -0.657988 Vib (Bot) 5 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 6 0.361547D+00 -0.441836 -1.017364 Vib (Bot) 7 0.254013D+00 -0.595145 -1.370372 Vib (V=0) 0.909331D+01 0.958722 2.207539 Vib (V=0) 1 0.198599D+01 0.297976 0.686115 Vib (V=0) 2 0.161277D+01 0.207574 0.477956 Vib (V=0) 3 0.136740D+01 0.135896 0.312913 Vib (V=0) 4 0.121987D+01 0.086313 0.198744 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111702D+01 0.048062 0.110666 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019888 -0.000036516 0.000015346 2 6 0.000027498 0.000010875 -0.000011683 3 6 -0.000000917 0.000038601 -0.000008129 4 6 -0.000005289 -0.000031553 -0.000004686 5 6 0.000022594 -0.000009402 -0.000005673 6 6 -0.000020146 0.000029336 0.000011603 7 1 0.000003232 -0.000001799 0.000003295 8 1 0.000000654 0.000000792 -0.000000421 9 1 -0.000008138 -0.000000001 -0.000000964 10 1 -0.000006419 0.000002134 0.000000419 11 1 -0.000001073 -0.000002206 -0.000004919 12 1 0.000000582 0.000001137 0.000000940 13 1 0.000015740 0.000002413 0.000012397 14 1 -0.000011595 -0.000001927 -0.000007603 15 1 -0.000001177 -0.000001278 -0.000002598 16 1 0.000004342 -0.000000606 0.000002675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038601 RMS 0.000013245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032270 RMS 0.000005941 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09126 0.00170 0.00617 0.00756 0.01017 Eigenvalues --- 0.01265 0.01523 0.01646 0.01868 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02887 0.03275 Eigenvalues --- 0.03912 0.04373 0.04589 0.05190 0.05637 Eigenvalues --- 0.06096 0.06207 0.07404 0.08460 0.09962 Eigenvalues --- 0.10826 0.10938 0.12413 0.21568 0.22382 Eigenvalues --- 0.24254 0.26004 0.26470 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39975 0.54369 Eigenvalues --- 0.55830 0.63938 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 -0.56893 -0.51711 -0.21242 -0.19256 0.17262 A34 R2 D44 R7 R1 1 -0.16543 -0.15599 0.15450 0.15393 0.13778 Angle between quadratic step and forces= 73.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019010 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R2 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99615 0.00001 0.00000 0.00011 0.00011 3.99626 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 4.40817 0.00001 0.00000 0.00022 0.00022 4.40839 R11 3.99642 0.00001 0.00000 -0.00016 -0.00016 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 4.40773 0.00001 0.00000 0.00065 0.00065 4.40839 R14 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R15 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R16 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R17 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29885 0.00001 0.00000 0.00102 0.00102 4.29987 A1 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A2 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A5 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A6 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A7 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A8 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A9 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A10 1.57194 0.00000 0.00000 0.00015 0.00015 1.57209 A11 1.56409 0.00000 0.00000 -0.00008 -0.00008 1.56401 A12 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A13 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A14 1.72122 0.00000 0.00000 -0.00009 -0.00009 1.72113 A15 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A16 2.04282 0.00000 0.00000 0.00014 0.00014 2.04296 A17 1.28232 0.00000 0.00000 0.00004 0.00004 1.28235 A18 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A19 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A20 1.72101 0.00000 0.00000 0.00012 0.00012 1.72113 A21 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A22 1.57205 0.00000 0.00000 0.00004 0.00004 1.57209 A23 1.56373 0.00000 0.00000 0.00027 0.00027 1.56401 A24 2.04302 0.00000 0.00000 -0.00005 -0.00005 2.04296 A25 1.99334 0.00000 0.00000 -0.00010 -0.00010 1.99325 A26 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A27 1.78153 0.00000 0.00000 -0.00018 -0.00018 1.78134 A28 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A29 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12521 A30 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A33 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A34 1.42023 0.00000 0.00000 -0.00028 -0.00028 1.41994 D1 1.04078 0.00000 0.00000 -0.00009 -0.00009 1.04069 D2 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D3 -0.58414 0.00000 0.00000 -0.00011 -0.00011 -0.58425 D4 -1.91859 0.00000 0.00000 -0.00013 -0.00013 -1.91871 D5 0.01233 0.00000 0.00000 -0.00014 -0.00014 0.01219 D6 2.73968 0.00000 0.00000 -0.00015 -0.00015 2.73953 D7 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D8 -2.96281 0.00000 0.00000 0.00020 0.00020 -2.96261 D9 2.96237 0.00000 0.00000 0.00024 0.00024 2.96261 D10 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D11 -0.90853 0.00000 0.00000 -0.00029 -0.00029 -0.90882 D12 1.23570 0.00000 0.00000 -0.00021 -0.00021 1.23549 D13 -3.05417 0.00000 0.00000 -0.00027 -0.00027 -3.05445 D14 -3.08758 0.00000 0.00000 -0.00027 -0.00027 -3.08785 D15 -0.94335 0.00000 0.00000 -0.00019 -0.00019 -0.94354 D16 1.04996 0.00000 0.00000 -0.00026 -0.00026 1.04971 D17 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D18 1.78810 0.00000 0.00000 0.00037 0.00037 1.78847 D19 -0.45711 0.00000 0.00000 0.00033 0.00033 -0.45678 D20 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D21 -1.78859 0.00000 0.00000 0.00012 0.00012 -1.78847 D22 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D23 -2.24537 0.00000 0.00000 0.00013 0.00013 -2.24525 D24 2.71449 0.00000 0.00000 -0.00020 -0.00020 2.71429 D25 1.78019 0.00000 0.00000 0.00024 0.00024 1.78043 D26 -2.71457 0.00000 0.00000 0.00028 0.00028 -2.71429 D27 1.32341 0.00000 0.00000 0.00024 0.00024 1.32365 D28 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D29 0.45653 0.00000 0.00000 0.00024 0.00024 0.45678 D30 2.24496 0.00000 0.00000 0.00029 0.00029 2.24525 D31 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D32 -1.32357 0.00000 0.00000 -0.00008 -0.00008 -1.32365 D33 0.90905 0.00000 0.00000 -0.00023 -0.00023 0.90882 D34 3.08819 0.00000 0.00000 -0.00034 -0.00034 3.08785 D35 -1.23524 0.00000 0.00000 -0.00025 -0.00025 -1.23549 D36 0.94390 0.00000 0.00000 -0.00036 -0.00036 0.94354 D37 3.05460 0.00000 0.00000 -0.00015 -0.00015 3.05445 D38 -1.04944 0.00000 0.00000 -0.00027 -0.00027 -1.04971 D39 -1.04053 0.00000 0.00000 -0.00016 -0.00016 -1.04069 D40 1.91887 0.00000 0.00000 -0.00016 -0.00016 1.91871 D41 -2.97168 0.00000 0.00000 0.00008 0.00008 -2.97159 D42 -0.01228 0.00000 0.00000 0.00009 0.00009 -0.01219 D43 0.58392 0.00000 0.00000 0.00033 0.00033 0.58425 D44 -2.73987 0.00000 0.00000 0.00034 0.00034 -2.73953 D45 -2.14201 0.00000 0.00000 -0.00013 -0.00013 -2.14214 D46 1.38482 0.00000 0.00000 0.00012 0.00012 1.38493 D47 0.39580 0.00000 0.00000 -0.00013 -0.00013 0.39566 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.772373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3327 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3325 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7143 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1402 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9296 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9586 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7649 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0611 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.367 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8865 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0655 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.6157 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.6494 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9006 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6185 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2083 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.045 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4713 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.8882 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.6494 -DE/DX = 0.0 ! ! A20 A(3,4,13) 98.6067 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.9038 -DE/DX = 0.0 ! ! A22 A(5,4,10) 90.0717 -DE/DX = 0.0 ! ! A23 A(5,4,14) 89.5953 -DE/DX = 0.0 ! ! A24 A(10,4,13) 117.0563 -DE/DX = 0.0 ! ! A25 A(10,4,14) 114.2101 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9242 -DE/DX = 0.0 ! ! A27 A(4,5,11) 102.074 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.9611 -DE/DX = 0.0 ! ! A29 A(6,5,13) 121.7686 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3656 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3421 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1411 -DE/DX = 0.0 ! ! A34 A(5,13,14) 81.3731 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6324 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2658 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4687 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9269 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7065 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.972 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7567 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7314 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0135 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0551 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.8005 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9911 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9055 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0499 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1585 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0184 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.4506 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -26.1902 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -102.0112 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) -102.4786 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -0.0095 -DE/DX = 0.0 ! ! D23 D(9,3,4,13) -128.6504 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 155.5287 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 101.9975 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -155.5335 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 75.8257 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 0.0047 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 26.1575 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 128.6266 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) -0.0143 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -75.8352 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.0846 -DE/DX = 0.0 ! ! D34 D(3,4,5,11) 176.9404 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -70.7741 -DE/DX = 0.0 ! ! D36 D(10,4,5,11) 54.0817 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 175.0157 -DE/DX = 0.0 ! ! D38 D(14,4,5,11) -60.1285 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.6179 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) 109.9431 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -170.2645 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.7035 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 33.4561 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) -156.9829 -DE/DX = 0.0 ! ! D45 D(6,5,13,14) -122.7281 -DE/DX = 0.0 ! ! D46 D(11,5,13,14) 79.3441 -DE/DX = 0.0 ! ! D47 D(14,5,13,4) 22.6775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|DR1615|28-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2609545841,-0.7040838891,-0.2982426955|C,0.38 93203049,-1.40980305,0.5055169719|C,-1.4553502037,-0.692591797,-0.2392 193266|C,-1.4568173247,0.689179651,-0.2395023854|C,0.3861902342,1.4107 188861,0.505574673|C,1.2594733726,0.7070099277,-0.2981257348|H,1.83981 31703,-1.2206991224,-1.0633637207|H,0.2757372227,-2.4803419958,0.39781 33891|H,-1.3004715487,-1.2448794308,-1.1582390473|H,-1.3029600283,1.24 14161701,-1.1587180293|H,0.2703104921,2.4810280041,0.3980691903|H,1.83 74199051,1.2249853192,-1.063017035|H,0.0805840228,1.0402203622,1.47910 00867|H,-1.9769446482,1.2449058336,0.5306130592|H,-1.974378064,-1.2490 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